2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide

C15H12ClN3S — CID 39151422

IUPAC2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide
SMILESNC(=S)Cn1c(-c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C15H12ClN3S/c16-11-5-3-4-10(8-11)15-18-12-6-1-2-7-13(12)19(15)9-14(17)20/h1-8H,9H2,(H2,17,20)
InChIKeyRMZQTIXZBDXXNN-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.64
Rot. Bonds3

About 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide

2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide (PubChem CID 39151422) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide
PubChem CID39151422
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide
SMILESNC(=S)Cn1c(-c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C15H12ClN3S/c16-11-5-3-4-10(8-11)15-18-12-6-1-2-7-13(12)19(15)9-14(17)20/h1-8H,9H2,(H2,17,20)
InChIKeyRMZQTIXZBDXXNN-UHFFFAOYSA-N
XLogP3.64
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-ol
CID 82149518
2-[2-(3-chlorophenyl)benzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 17002090
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
(2R)-1-[2-(3-chlorophenyl)benzimidazol-1-yl]-3-(dimethylamino)propan-2-ol
CID 40512617
(2S)-1-[2-(3-chlorophenyl)benzimidazol-1-yl]-3-(dimethylamino)propan-2-ol
CID 40512615
3-[2-(3-chlorophenyl)benzimidazol-1-yl]-2-methylpropanenitrile
CID 82144799
2-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 17001968
1-[2-(4-chlorophenoxy)ethyl]-2-(3-chlorophenyl)benzimidazole
CID 17002011
1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one
CID 17002094
3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756511

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide?
The IUPAC name of 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide (CID 39151422) is 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide is NC(=S)Cn1c(-c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide?
The InChIKey is RMZQTIXZBDXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-11-5-3-4-10(8-11)15-18-12-6-1-2-7-13(12)19(15)9-14(17)20/h1-8H,9H2,(H2,17,20).
What are the key properties of 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide?
2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide has a molecular weight of 301.80 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)benzimidazol-1-yl]ethanethioamide is sourced from PubChem (CID 39151422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).