1-(2,6-dimethylphenyl)-4,5-diphenyl-1H-imidazole-2-thiol

• ChemBase ID: 232858
• Molecular Formular: C23H20N2S
• Molecular Mass: 356.4833
• Monoisotopic Mass: 356.13471965
• SMILES: n1(c(nc(c1c1ccccc1)c1ccccc1)S)c1c(cccc1C)C
• Canonical SMILES: Sc1nc(c(n1c1c(C)cccc1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N2S/c1-16-10-9-11-17(2)21(16)25-22(19-14-7-4-8-15-19)20(24-23(25)26)18-12-5-3-6-13-18/h3-15H,1-2H3,(H,24,26)
• InChIKey: WOJTYUPZYNRMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-4,5-diphenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-4,5-diphenylimidazole-2-thiol
• Synonyms: 1-(2,6-dimethylphenyl)-4,5-diphenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD04628568
• PubChem SID: 164288768
• PubChem CID: 3796865

CALCULATED PROPERTIES

• Acid pKa: 8.559416
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.7154083
• LogD (pH = 7.4): 6.694859
• Log P: 6.7232
• Molar Refractivity: 121.3498 cm^3
• Polarizability: 46.208637 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.306

Product Information

• Purity: 95%