2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile

C17H15N3S — CID 139229328

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1CC(C#N)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15N3S/c1-12-6-2-3-7-13(12)10-14(11-18)21-17-19-15-8-4-5-9-16(15)20-17/h2-9,14H,10H2,1H3,(H,19,20)
InChIKeyPUWJLMURHQJAKT-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.10
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile

2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile (PubChem CID 139229328) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile
PubChem CID139229328
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1CC(C#N)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15N3S/c1-12-6-2-3-7-13(12)10-14(11-18)21-17-19-15-8-4-5-9-16(15)20-17/h2-9,14H,10H2,1H3,(H,19,20)
InChIKeyPUWJLMURHQJAKT-UHFFFAOYSA-N
XLogP4.10
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
CID 114266467
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
CID 63053189
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
1H-benzimidazol-2-yl(1H-benzimidazol-2-ylsulfanyl)methanethiol
CID 123438509

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile (CID 139229328) is 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile is Cc1ccccc1CC(C#N)Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile?
The InChIKey is PUWJLMURHQJAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-12-6-2-3-7-13(12)10-14(11-18)21-17-19-15-8-4-5-9-16(15)20-17/h2-9,14H,10H2,1H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile?
2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile has a molecular weight of 293.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2-methylphenyl)propanenitrile is sourced from PubChem (CID 139229328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).