2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile

C12H13N3S — CID 84617310

IUPAC2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
SMILESCCc1ccc2c(c1)nc(SCC#N)n2C
InChIInChI=1S/C12H13N3S/c1-3-9-4-5-11-10(8-9)14-12(15(11)2)16-7-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyWJPDLIFDTLPPGO-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.75
Rot. Bonds3

About 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile

2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile (PubChem CID 84617310) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
PubChem CID84617310
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
SMILESCCc1ccc2c(c1)nc(SCC#N)n2C
InChIInChI=1S/C12H13N3S/c1-3-9-4-5-11-10(8-9)14-12(15(11)2)16-7-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyWJPDLIFDTLPPGO-UHFFFAOYSA-N
XLogP2.75
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6-dichloro-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84617099
3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84617278
4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
CID 84617296
2-(1,5-diethylbenzimidazol-2-yl)acetonitrile
CID 82333726
2-(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 82333725
5-ethyl-1-methylbenzotriazole
CID 20678691
2-[2-(diethylaminomethyl)-5-ethylbenzimidazol-1-yl]acetonitrile
CID 82311189
3-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydrobenzo[f]benzimidazole
CID 84617147
2-[2-[1-(dimethylamino)propyl]-5-ethylbenzimidazol-1-yl]acetonitrile
CID 82311241
3-[5-ethyl-2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propanenitrile
CID 82311556
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242408

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile (CID 84617310) is 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile is CCc1ccc2c(c1)nc(SCC#N)n2C.
What is the InChIKey of 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile?
The InChIKey is WJPDLIFDTLPPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-9-4-5-11-10(8-9)14-12(15(11)2)16-7-6-13/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile?
2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile has a molecular weight of 231.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 84617310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).