4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile

C13H15N3S — CID 84617296

IUPAC4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
SMILESCc1ccc2c(c1)nc(SCCCC#N)n2C
InChIInChI=1S/C13H15N3S/c1-10-5-6-12-11(9-10)15-13(16(12)2)17-8-4-3-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyHNWULITVUXGAPQ-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.28
Rot. Bonds4

About 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile

4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile (PubChem CID 84617296) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
PubChem CID84617296
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
SMILESCc1ccc2c(c1)nc(SCCCC#N)n2C
InChIInChI=1S/C13H15N3S/c1-10-5-6-12-11(9-10)15-13(16(12)2)17-8-4-3-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyHNWULITVUXGAPQ-UHFFFAOYSA-N
XLogP3.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84617278
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134042081
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84617310
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
CID 84617340
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
3-(5-methylbenzimidazol-1-yl)propanenitrile
CID 45078513
2-(5,6-dichloro-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84617099
4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
CID 116862122
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile?
The IUPAC name of 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile (CID 84617296) is 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile is Cc1ccc2c(c1)nc(SCCCC#N)n2C.
What is the InChIKey of 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile?
The InChIKey is HNWULITVUXGAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10-5-6-12-11(9-10)15-13(16(12)2)17-8-4-3-7-14/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile?
4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile has a molecular weight of 245.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 84617296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).