2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile

C17H13N3S — CID 139229310

IUPAC2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile
SMILESCn1c(SC(C#N)=Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H13N3S/c1-20-16-10-6-5-9-15(16)19-17(20)21-14(12-18)11-13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyBQEPUBRTNOHKQL-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.23
Rot. Bonds3

About 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile

2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile (PubChem CID 139229310) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile
PubChem CID139229310
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile
SMILESCn1c(SC(C#N)=Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H13N3S/c1-20-16-10-6-5-9-15(16)19-17(20)21-14(12-18)11-13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyBQEPUBRTNOHKQL-UHFFFAOYSA-N
XLogP4.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile (CID 139229310) is 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile is Cn1c(SC(C#N)=Cc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile?
The InChIKey is BQEPUBRTNOHKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c1-20-16-10-6-5-9-15(16)19-17(20)21-14(12-18)11-13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile?
2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile has a molecular weight of 291.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)sulfanyl-3-phenylprop-2-enenitrile is sourced from PubChem (CID 139229310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).