4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile

C15H17N3S — CID 134042081

IUPAC4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
SMILESCc1ccc(C)c(-n2ccnc2SCCCC#N)c1
InChIInChI=1S/C15H17N3S/c1-12-5-6-13(2)14(11-12)18-9-8-17-15(18)19-10-4-3-7-16/h5-6,8-9,11H,3-4,10H2,1-2H3
InChIKeyBJISWOPAVXKVEW-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.89
Rot. Bonds5

About 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile

4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile (PubChem CID 134042081) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
PubChem CID134042081
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
SMILESCc1ccc(C)c(-n2ccnc2SCCCC#N)c1
InChIInChI=1S/C15H17N3S/c1-12-5-6-13(2)14(11-12)18-9-8-17-15(18)19-10-4-3-7-16/h5-6,8-9,11H,3-4,10H2,1-2H3
InChIKeyBJISWOPAVXKVEW-UHFFFAOYSA-N
XLogP3.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(2,5-dimethylphenyl)imidazol-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

Related Compounds

3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
CID 82132371
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767
4-(1,5-dimethylbenzimidazol-2-yl)sulfanylbutanenitrile
CID 84617296
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
CID 95172068
2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 38015813
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128403
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
[2-(2,4-dihydroxyphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetate
CID 27923163
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43027460

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile (CID 134042081) is 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile is Cc1ccc(C)c(-n2ccnc2SCCCC#N)c1.
What is the InChIKey of 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile?
The InChIKey is BJISWOPAVXKVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-5-6-13(2)14(11-12)18-9-8-17-15(18)19-10-4-3-7-16/h5-6,8-9,11H,3-4,10H2,1-2H3.
What are the key properties of 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile?
4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile has a molecular weight of 271.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 134042081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).