3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile

C12H13N3S — CID 84617278

IUPAC3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESCc1ccc2c(c1)nc(SCCC#N)n2C
InChIInChI=1S/C12H13N3S/c1-9-4-5-11-10(8-9)14-12(15(11)2)16-7-3-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyPLWXRIQLKXYKRH-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.89
Rot. Bonds3

About 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile

3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile (PubChem CID 84617278) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
PubChem CID84617278
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESCc1ccc2c(c1)nc(SCCC#N)n2C
InChIInChI=1S/C12H13N3S/c1-9-4-5-11-10(8-9)14-12(15(11)2)16-7-3-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyPLWXRIQLKXYKRH-UHFFFAOYSA-N
XLogP2.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.89
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

4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
CID 84617296
2-(5-ethyl-1-methylbenzimidazol-2-yl)sulfanylacetonitrile
CID 84617310
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
CID 82132371
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
1-(1,5-dimethylbenzimidazol-2-yl)-N-methylmethanamine
CID 60785141
3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
CID 166647798
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
CID 84617340
2-(1,2-dimethylbenzimidazol-5-yl)sulfanylethanol
CID 116852698
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile (CID 84617278) is 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile is Cc1ccc2c(c1)nc(SCCC#N)n2C.
What is the InChIKey of 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile?
The InChIKey is PLWXRIQLKXYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9-4-5-11-10(8-9)14-12(15(11)2)16-7-3-6-13/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile?
3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile has a molecular weight of 231.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 84617278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).