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Guanidinium thiocyanate

Athanor · official

C2H6N4S · 118.16 g/mol

IUPAC name: diaminomethylideneazanium thiocyanate

Also called GITC, guanidine thiocyanate, RNA extraction, TRIzol

Reagents
Open in Athanor
The structure of Guanidinium thiocyanate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
diaminomethylideneazanium thiocyanate
Synonyms
GITC, guanidine thiocyanate, RNA extraction
+ 4 more

TRIzol, guanidin-ium-isothiocyanate, salt guanidinium thiocyanate, NS00079983

Molecular formula
C2H6N4S
Empirical formula
C2H6N4S
Molecular weight
118.16 g/mol
Exact mass
118.03132
CAS number
593-84-0
PubChem CID
11170954
Canonical SMILES
C(#N)[S-].C(=[NH2+])(N)N
Isomeric SMILES
C(#N)[S-].C(=[NH2+])(N)N
InChI
InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H
InChIKey
ZJYYHGLJYGJLLN-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
7
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
3
H-bond acceptors
2
Rotatable bonds
0
TPSA (Ų)
101.4 computed here · PubChem 102
Formal charge
0
Complexity
50 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C20.33%
  • H5.12%
  • N47.42%
  • S27.14%

Isotope pattern

100%118.0314.5%119.0324.6%120.027121.028

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
-2.97 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.3 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.12 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 118.16
  • log P ≤ 5 (Crippen): -2.97
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 2

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

No GHS hazard classification was found in the sources.

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. [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.