4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile

C17H21N3S — CID 39951673

IUPAC4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile
SMILESN#CCCCSc1nc2ccccc2n1C1CCCCC1
InChIInChI=1S/C17H21N3S/c18-12-6-7-13-21-17-19-15-10-4-5-11-16(15)20(17)14-8-2-1-3-9-14/h4-5,10-11,14H,1-3,6-9,13H2
InChIKeyWFHARYYZWOJBKJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.94
Rot. Bonds5

About 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile

4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile (PubChem CID 39951673) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile
PubChem CID39951673
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile
SMILESN#CCCCSc1nc2ccccc2n1C1CCCCC1
InChIInChI=1S/C17H21N3S/c18-12-6-7-13-21-17-19-15-10-4-5-11-16(15)20(17)14-8-2-1-3-9-14/h4-5,10-11,14H,1-3,6-9,13H2
InChIKeyWFHARYYZWOJBKJ-UHFFFAOYSA-N
XLogP4.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile?
The IUPAC name of 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile (CID 39951673) is 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile is N#CCCCSc1nc2ccccc2n1C1CCCCC1.
What is the InChIKey of 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile?
The InChIKey is WFHARYYZWOJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c18-12-6-7-13-21-17-19-15-10-4-5-11-16(15)20(17)14-8-2-1-3-9-14/h4-5,10-11,14H,1-3,6-9,13H2.
What are the key properties of 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile?
4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile has a molecular weight of 299.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylbenzimidazol-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 39951673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).