2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline

C14H12ClN3S — CID 14064658

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3S/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyIHEVLDJLFREBSJ-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.09
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline

2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline (PubChem CID 14064658) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
PubChem CID14064658
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3S/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyIHEVLDJLFREBSJ-UHFFFAOYSA-N
XLogP4.09
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 64765032
2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 11573605
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline (CID 14064658) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline is Nc1ccc(Cl)cc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline?
The InChIKey is IHEVLDJLFREBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline has a molecular weight of 289.79 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline is sourced from PubChem (CID 14064658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).