2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide

C16H11BrN4S — CID 132771091

IUPAC2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide
SMILESN#CC(C(=S)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11BrN4S/c17-10-5-7-11(8-6-10)19-16(22)12(9-18)15-20-13-3-1-2-4-14(13)21-15/h1-8,12H,(H,19,22)(H,20,21)
InChIKeyOVVNTZWSCINBDX-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.37
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide

2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide (PubChem CID 132771091) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide
PubChem CID132771091
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide
SMILESN#CC(C(=S)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11BrN4S/c17-10-5-7-11(8-6-10)19-16(22)12(9-18)15-20-13-3-1-2-4-14(13)21-15/h1-8,12H,(H,19,22)(H,20,21)
InChIKeyOVVNTZWSCINBDX-UHFFFAOYSA-N
XLogP4.37
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide 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-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide
CID 132948157
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-(1H-benzimidazol-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)acetamide
CID 71910410
3-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)propanamide
CID 18811132
[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate
CID 6996163
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 2729248
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide (CID 132771091) is 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide is N#CC(C(=S)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide?
The InChIKey is OVVNTZWSCINBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-10-5-7-11(8-6-10)19-16(22)12(9-18)15-20-13-3-1-2-4-14(13)21-15/h1-8,12H,(H,19,22)(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide?
2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide has a molecular weight of 371.26 g/mol, XLogP of 4.37, 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-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide is sourced from PubChem (CID 132771091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).