4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile

C19H14N4OS — CID 47052775

IUPAC4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H14N4OS/c20-9-13-5-7-14(8-6-13)11-25-12-18(24)15(10-21)19-22-16-3-1-2-4-17(16)23-19/h1-8,15H,11-12H2,(H,22,23)
InChIKeyYMJHJGXCWKSLHI-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.54
Rot. Bonds6

About 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile

4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile (PubChem CID 47052775) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
PubChem CID47052775
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H14N4OS/c20-9-13-5-7-14(8-6-13)11-25-12-18(24)15(10-21)19-22-16-3-1-2-4-17(16)23-19/h1-8,15H,11-12H2,(H,22,23)
InChIKeyYMJHJGXCWKSLHI-UHFFFAOYSA-N
XLogP3.54
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
[(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]-N-methylbenzamide
CID 86981705

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile (CID 47052775) is 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile?
The InChIKey is YMJHJGXCWKSLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c20-9-13-5-7-14(8-6-13)11-25-12-18(24)15(10-21)19-22-16-3-1-2-4-17(16)23-19/h1-8,15H,11-12H2,(H,22,23).
What are the key properties of 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile?
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile has a molecular weight of 346.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 47052775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).