4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile

C17H13N3OS — CID 4826206

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
SMILESN#CC(C(=O)CSc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H13N3OS/c18-10-13(12-6-2-1-3-7-12)16(21)11-22-17-19-14-8-4-5-9-15(14)20-17/h1-9,13H,11H2,(H,19,20)
InChIKeyMLWZXJICDFLTML-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.53
Rot. Bonds5

About 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile

4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile (PubChem CID 4826206) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
PubChem CID4826206
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
SMILESN#CC(C(=O)CSc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H13N3OS/c18-10-13(12-6-2-1-3-7-12)16(21)11-22-17-19-14-8-4-5-9-15(14)20-17/h1-9,13H,11H2,(H,19,20)
InChIKeyMLWZXJICDFLTML-UHFFFAOYSA-N
XLogP3.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2650911
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
2-(1H-benzimidazol-2-ylsulfanyl)-N-phenyl-N-propan-2-ylacetamide chloride
CID 21179427

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile (CID 4826206) is 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile is N#CC(C(=O)CSc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is MLWZXJICDFLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-10-13(12-6-2-1-3-7-12)16(21)11-22-17-19-14-8-4-5-9-15(14)20-17/h1-9,13H,11H2,(H,19,20).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile?
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 307.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 4826206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).