Albendazole

Athanor · official

C₁₂H₁₅N₃O₂S · 265.33 g/mol

IUPAC name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

Also called Albenza, anthelmintic, benzimidazole

Drugs Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation · May damage fertility or the unborn child · Suspected of damaging fertility or the unborn child · May causes damage to organs through prolonged or repeated exposure

Names and identifiers

IUPAC name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
Synonyms: Albenza, anthelmintic, benzimidazole
+ 37 more
Eskazole, Zentel, Valbazen, Albendazol, Proftril, Albendazolum, Bilutac, Zental, SK&F 62979, Andazol, Methyl 5-(propylthio)-2-benzimidazolecarbamate, SK&F-62979, SKF 62979, SKF-62979, 5-(Propylthio)-2-carbomethoxyaminobenzimidazole, methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate, DTXSID0022563, (5-(Propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester, NSC-220008, O-Methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate, CARBAMIC ACID, (5-(PROPYLTHIO)-1H-BENZIMIDAZOL-2-YL)-, METHYL ESTER, Carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester, F4216019LN, DTXCID202563, CHEBI:16664, NSC220008, methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate, Mediamix V Disthelm, Monohydrochloride, Albendazole, SKF62979, SK&F62979, methyl (5-(propylsulfanyl)-1H-benzimidazol-2-yl)carbamate, methyl N-(6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl)carbamate, Albendazole 200 mg, RefChem:5520, P02CA03, Carbamic Acid,(5-(Propylthio)-1H-benzimidazol-2-yl)-, Methyl Ester
Molecular formula: C₁₂H₁₅N₃O₂S
Empirical formula: C₁₂H₁₅N₃O₂S
Molecular weight: 265.33 g/mol
Exact mass: 265.08850
CAS number: 54965-21-8
PubChem CID: 2082
Canonical SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
Isomeric SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
InChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Molfile

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

Physical properties

Appearance: Colorless crystals[1]
log P: log Kow = 1.27[1]

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: 18
Rings: 2
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.33
H-bond donors: 2
H-bond acceptors: 4
Rotatable bonds: 4 computed here · PubChem 5
TPSA (Å²): 67 computed here · PubChem 92.3
Formal charge: 0
XLogP3: 2.9 PubChem
Complexity: 290 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

C54.32%
H5.70%
N15.84%
O12.06%
S12.09%

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: 3.24 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.63 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.42 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 265.34
log P ≤ 5 (Crippen): 3.24
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 4

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

Danger

Most widely reported: 149 company reports to ECHA. Source [2].

Harmful or irritant
Health hazard

H315Causes skin irritation (20.1% of reports)
H319Causes serious eye irritation (20.1% of reports)
H335May cause respiratory irritation (20.1% of reports)
H360May damage fertility or the unborn child (65.1% of reports)
H361Suspected of damaging fertility or the unborn child (30.2% of reports)
H373May causes damage to organs through prolonged or repeated exposure (29.5% of reports)

Precautionary statements: P203, P260, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)

[2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 3.4% (5 of 149) of reports.
[2] European Chemicals Agency (ECHA) · 149 reports · DangerH315, H319, H335, H360, H361, H373

Safety data sheets on the supplier’s page: Smolecule, Combi-Blocks, AbaChemScene.

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[8]MassBank Europe · Linked only · 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.