2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile

C12H13N3S — CID 60656440

IUPAC2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
SMILESCc1ccc2nc(SCC(C)C#N)[nH]c2c1
InChIInChI=1S/C12H13N3S/c1-8-3-4-10-11(5-8)15-12(14-10)16-7-9(2)6-13/h3-5,9H,7H2,1-2H3,(H,14,15)
InChIKeyPJCHTUWLYNHOCI-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.12
Rot. Bonds3

About 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile

2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (PubChem CID 60656440) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
PubChem CID60656440
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
SMILESCc1ccc2nc(SCC(C)C#N)[nH]c2c1
InChIInChI=1S/C12H13N3S/c1-8-3-4-10-11(5-8)15-12(14-10)16-7-9(2)6-13/h3-5,9H,7H2,1-2H3,(H,14,15)
InChIKeyPJCHTUWLYNHOCI-UHFFFAOYSA-N
XLogP3.12
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile 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

3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile
CID 103371238
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
1-cyclopentyl-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 104755571
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (CID 60656440) is 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile is Cc1ccc2nc(SCC(C)C#N)[nH]c2c1.
What is the InChIKey of 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
The InChIKey is PJCHTUWLYNHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-3-4-10-11(5-8)15-12(14-10)16-7-9(2)6-13/h3-5,9H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile has a molecular weight of 231.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 60656440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).