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'}

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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).