(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile

C17H15N3S — CID 7855856

IUPAC(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
SMILESCc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc32)cc1
InChIInChI=1S/C17H15N3S/c1-12-7-9-14(10-8-12)20-16-6-4-3-5-15(16)19-17(20)21-13(2)11-18/h3-10,13H,1-2H3/t13-/m0/s1
InChIKeyYMWOPCKYSCUVFM-ZDUSSCGKSA-N
MW293.40 g/mol
LogP4.34
Rot. Bonds3

About (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile

(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile (PubChem CID 7855856) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
PubChem CID7855856
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
SMILESCc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc32)cc1
InChIInChI=1S/C17H15N3S/c1-12-7-9-14(10-8-12)20-16-6-4-3-5-15(16)19-17(20)21-13(2)11-18/h3-10,13H,1-2H3/t13-/m0/s1
InChIKeyYMWOPCKYSCUVFM-ZDUSSCGKSA-N
XLogP4.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42886805
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60614414
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84603803
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
(2R)-N-benzyl-N-methyl-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7855841
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7419012
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole
CID 91362778
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile (CID 7855856) is (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile is Cc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc32)cc1.
What is the InChIKey of (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile?
The InChIKey is YMWOPCKYSCUVFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15N3S/c1-12-7-9-14(10-8-12)20-16-6-4-3-5-15(16)19-17(20)21-13(2)11-18/h3-10,13H,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile?
(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile has a molecular weight of 293.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 7855856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).