1-benzyl-1H-benzimidazole-2-thiol
Basic information
- CAS
31493-51-3- Standard SMILES
S=c1[nH]c2ccccc2n1Cc1ccccc1- InChIKey
NPCKYDJGUXAGPP-UHFFFAOYSA-N- Molecular formula
- C14H12N2S
- Average molar mass
- 240.33 g/mol
- Monoisotopic mass
- 240.07211956
Names & identifiers
- Preferred name
- 1-benzyl-1H-benzimidazole-2-thiol
- IUPAC
- 3-benzyl-1H-benzimidazole-2-thione
- English name
- 1-Benzyl-1H-benzimidazole-2-thiol
- Molecular formula
- C14H12N2S
- Molecular weight
- 240.32
Names & synonyms
1-benzyl-1H-benzimidazole-2-thiol31493-51-3DTXSID20354133RefChem:227909DTXCID703051953-benzyl-1H-benzimidazole-2-thione1-benzyl-1H-benzo[d]imidazole-2-thiol1-Benzyl-1H-benzoimidazole-2-thiolMFCD004459011-benzyl-1H-1,3-benzodiazole-2-thiolMLS001207489CHEMBL355612
Show more names
IDI1_020079ZERO/006468AKOS BC-1742BAS 00478244ZINC00238958A3611/0153066AG-690/36539019
1H-benzimidazole-2-thiol, 1-(phenylmethyl)-SMR0005142851-benzyl-1,3-dihydro-2H-benzimidazole-2-thione1-benzylbenzimidazole-2-thiolChemDiv3_001113Oprea1_690517CBDivE_0080061-Benzylbenzimidazole-2-thione
Database identifiers
- CAS
31493-51-3- PubChem CID
- 764299
- DTXSID
DTXSID20354133- ChEMBL
CHEMBL355612- Nikkaji
- J273.649G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 47.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
Solubility4.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 184 · 184-185 °C
- Boiling point
- 396 · 396.0±35.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 11.05 · 11.05±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 45
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Suppliers
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Related reactions
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Compound notes
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