3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile

C14H15N3S — CID 82132371

IUPAC3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
SMILESCc1ccc(C)c(-n2ccnc2SCCC#N)c1
InChIInChI=1S/C14H15N3S/c1-11-4-5-12(2)13(10-11)17-8-7-16-14(17)18-9-3-6-15/h4-5,7-8,10H,3,9H2,1-2H3
InChIKeyPCOKNAUDBRNHHC-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.49
Rot. Bonds4

About 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile

3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile (PubChem CID 82132371) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
PubChem CID82132371
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile
SMILESCc1ccc(C)c(-n2ccnc2SCCC#N)c1
InChIInChI=1S/C14H15N3S/c1-11-4-5-12(2)13(10-11)17-8-7-16-14(17)18-9-3-6-15/h4-5,7-8,10H,3,9H2,1-2H3
InChIKeyPCOKNAUDBRNHHC-UHFFFAOYSA-N
XLogP3.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.49
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-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134042081
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767
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
(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
CID 95172068
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128403
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84617278
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43027460
3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2,2-dimethylpropanamide
CID 60557721
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile (CID 82132371) is 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile is Cc1ccc(C)c(-n2ccnc2SCCC#N)c1.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile?
The InChIKey is PCOKNAUDBRNHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-11-4-5-12(2)13(10-11)17-8-7-16-14(17)18-9-3-6-15/h4-5,7-8,10H,3,9H2,1-2H3.
What are the key properties of 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile?
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile has a molecular weight of 257.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 82132371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).