Thiourea

Athanor · official

CH₄N₂S · 76.12 g/mol

Also called thiocarbamide

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

WarningHarmful if swallowed · Suspected of causing cancer · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: thiourea
Synonyms: thiocarbamide, Thiocarbamide, Isothiourea
+ 35 more
Sulfourea, 2-Thiourea, Pseudothiourea, Thiuronium, Sulourea, 2-Thiopseudourea, Thiocarbonic acid diamide, Urea, thio-, beta-Thiopseudourea, Thiomocovina, Urea, 2-thio-, Tsizp 34, Pseudourea, 2-thio-, Thiocarbamid, Thioharnstoff, Thiokarbamid, USAF EK-497, carbonothioic diamide, RCRA waste number U219, DTXSID9021348, CCRIS 588, GYV9AM2QAG, H2NC(S)NH2, EPA Pesticide Chemical Code 080201, AI3-03582, NSC-5033, DTXCID101348, CHEBI:36946, NSC5033, thiourea; thiocarbamide, RefChem:6307, 200-543-5, Carbamimidothioic acid, Sulfouren, thio-urea
Molecular formula: CH₄N₂S
Empirical formula: CH₄N₂S
Molecular weight: 76.12 g/mol
Exact mass: 76.00952
CAS number: 62-56-6
PubChem CID: 2723790
Canonical SMILES: C(=S)(N)N
Isomeric SMILES: C(=S)(N)N
InChI: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: White lustrous crystals[5]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Thiourea appears as white or off-white crystals or powder. Sinks and mixes with water. (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Other Solid; Dry Powder; Large Crystals [2] EPA Chemical Data Reporting (CDR)
– WHITE CRYSTALS OR POWDER. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– White or off-white crystals or powder. [4] Occupational Safety and Health Administration (OSHA)
– White solid which crystallizes in a rhombic bipyramidal structure [5] Hazardous Substances Data Bank (HSDB)cites IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work).
–shown White lustrous crystals [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1239
– Three functional groups - amino, imino, and thiol [5] Hazardous Substances Data Bank (HSDB)cites Mertschenk B et al; Thiourea and Thiourea Derivatives. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2015). New York, NY: John Wiley & Sons. Online Posting Date: Oct 9, 2013.
Odor: Odorless[5]
Melting point: 176 to 178 °C (349 to 352 °F, NTP 1992)[1]
4 values
2 of 4 sources agree on it (most common value).
Value As written Source
176 to 178 °Cshown 349 to 352 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
182 °C 182 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
176 to 178 °C 349-352 °F [4] Occupational Safety and Health Administration (OSHA)
178 °C 178 °C [6] PAC Chemical Database, U.S. Department of Energy
Boiling point: Reported, but no value passed the checks.
The 2 values and why
Sublimes in vacuum at 302-320 °F (NTP, 1992) (could not be read; source [1])
Sublimes in vacuum at 302-320 °F (could not be read; source [4])
Density: 1.405 @25 °C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
– 1.405 at 68 °F (USCG, 1999) - Denser than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– 1.4 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.405 at 68 °F [4] Occupational Safety and Health Administration (OSHA)
–shown 1.405 @25 °C [6] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water: moderate[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 10 to 50 mg/mL at 68 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 1.42X10+5 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Seidell A; Solubilities of Organic Compounds. New York, NY: D. Van Norstrand (1941)
– Aqueous solubility data in g/L: 0.4676 at 0 °C; 85.07 at 10 °C; 117.5 at 20 °C; 133.9 at 25 °C; 167.4 at 30 °C; 235.5 at 40 °C; 415.2 at 60 °C, 579.8 at 80 °C; 704.1 at 100 °C [5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 11
– For more Solubility (Complete) data for THIOUREA (6 total), please visit the HSDB record page. [5] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water: moderate [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: -2.38/-0.95[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
– log Kow = -1.08 [5] Hazardous Substances Data Bank (HSDB)cites Govers H et al; Chemosphere 15: 383-93 (1986)
–shown -2.38/-0.95 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: Reported, but no value passed the checks.
The value and why
pK-value not determinable according to OECD guideline no. 112 with the titration method at 24 °C (forms no OH or H ions) (could not be read; source [5])
Vapor pressure: 1.41 × 10⁻⁷ mmHg at 25 °C[5]

Value	As written	Source
–	Thiourea appears as white or off-white crystals or powder. Sinks and mixes with water. (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Other Solid; Dry Powder; Large Crystals	[2] EPA Chemical Data Reporting (CDR)
–	WHITE CRYSTALS OR POWDER.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	White or off-white crystals or powder.	[4] Occupational Safety and Health Administration (OSHA)
–	White solid which crystallizes in a rhombic bipyramidal structure	[5] Hazardous Substances Data Bank (HSDB)cites IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work).
–shown	White lustrous crystals	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1239
–	Three functional groups - amino, imino, and thiol	[5] Hazardous Substances Data Bank (HSDB)cites Mertschenk B et al; Thiourea and Thiourea Derivatives. Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (1999-2015). New York, NY: John Wiley & Sons. Online Posting Date: Oct 9, 2013.

Value	As written	Source
176 to 178 °Cshown	349 to 352 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
182 °C	182 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
176 to 178 °C	349-352 °F	[4] Occupational Safety and Health Administration (OSHA)
178 °C	178 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1.405 at 68 °F (USCG, 1999) - Denser than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	1.4 g/cm³	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.405 at 68 °F	[4] Occupational Safety and Health Administration (OSHA)
–shown	1.405 @25 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	10 to 50 mg/mL at 68 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 1.42X10+5 mg/L at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Seidell A; Solubilities of Organic Compounds. New York, NY: D. Van Norstrand (1941)
–	Aqueous solubility data in g/L: 0.4676 at 0 °C; 85.07 at 10 °C; 117.5 at 20 °C; 133.9 at 25 °C; 167.4 at 30 °C; 235.5 at 40 °C; 415.2 at 60 °C, 579.8 at 80 °C; 704.1 at 100 °C	[5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 11
–	For more Solubility (Complete) data for THIOUREA (6 total), please visit the HSDB record page.	[5] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water: moderate	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = -1.08	[5] Hazardous Substances Data Bank (HSDB)cites Govers H et al; Chemosphere 15: 383-93 (1986)
–shown	-2.38/-0.95	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 2
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 52 computed here · PubChem 84.1
Formal charge: 0
XLogP3: -0.8 PubChem
Complexity: 29 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C15.78%
H5.30%
N36.80%
S42.12%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -0.81 Crippen (Wildman and Crippen 1999)
log S (water solubility): 0.2 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.58 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 76.12
log P ≤ 5 (Crippen): -0.81
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Harmonized EU classification (CLP Annex VI). Source [7].

Harmful or irritant
Health hazard
Environmental hazard

H302Harmful if swallowed
H351Suspected of causing cancer
H411Toxic to aquatic life with long lasting effects

Precautionary statements: P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, P501

View all classifications (4)

[7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH302, H351, H411
[8] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.3% (2 of 710) of reports.
[8] European Chemicals Agency (ECHA) · 710 reports · WarningH302, H351, H361, H361d, H411
[5] Hazardous Substances Data Bank (HSDB) · WarningH302, H315, H317, H351, H361, H401, H411

Exposure limits

MAK (Maximale Arbeitsplatz Konzentration): Sensitization of skin (SH); photosentization (SP); carcinogen category: 3[3]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Fresh air, rest. Refer for medical attention.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .[3]
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]

Storage

Separated from acids, food and feedstuffs, acrolein and oxidants. Cool. Well closed. Keep in a well-ventilated room.[3]
Keep container tightly closed in a dry and well-ventilated place. Handle and store in inert gas. Storage class (TRGS 510): Non Combustible Solids.[5]
Thiourea is packed in polyethylene bags (less than or equal to 50 kg) or in folding containers (less than or equal to 1500 kg). Bags and containers must be kept tightly closed, and in a cool, dry place. The contents must be protected from the action of light.[5]
Precautions FOR "carcinogens": Storage site should be as close as practicable to lab in which carcinogens are to be used, so that only small quantities required for ... Expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... Should be kept, showing quantity of carcinogen & date it was acquired. ... Facilities for dispensing ... Should be contiguous to storage area. (chemical Carcinogens)[5]

Incompatibilities

The solid peroxide produced by action of hydrogen peroxide & nitric acid on thiourea (& possibly a hydrogen peroxidate of thiourea dioxide) decomposed violently on drying in air, with evolution of sulfur dioxide & free sulfur.[5]
Reacts with various sulfhydryl-oxidizing agents; complexes & adducts with organic cmpd, protein & certain hydrocarbons.[5]
Acrolein polymerizes with release of heat on contact with thiourea.[5]
Incompatible with acrylaldehyde; hydrogen peroxide; nitric acid.[5]

Safety data sheets on the supplier’s page: Oakwood Products, Aladdin Scientific, CATO Research Chemicals Inc..

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[9]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[10]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.