1-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 240096
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1(c(nc(c1)c1ccccc1)S)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1cc(nc1S)c1ccccc1
• InChI: InChI=1S/C17H16N2S/c1-12-8-9-16(13(2)10-12)19-11-15(18-17(19)20)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,20)
• InChIKey: OQXFXHNKQLIDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-4-phenylimidazole-2-thiol
• Synonyms: 1-(2,4-dimethylphenyl)-4-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD01848551
• PubChem SID: 164296006
• PubChem CID: 853925

CALCULATED PROPERTIES

• Acid pKa: 8.504194
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2589965
• LogD (pH = 7.4): 5.242474
• Log P: 5.2746
• Molar Refractivity: 96.3361 cm^3
• Polarizability: 35.10473 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.008

Product Information

• Purity: 95%