4-(3,4-dimethylphenyl)-1-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 232356
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: c1(n(cc(n1)c1cc(c(cc1)C)C)c1ccccc1)S
• Canonical SMILES: Cc1ccc(cc1C)c1cn(c(n1)S)c1ccccc1
• InChI: InChI=1S/C17H16N2S/c1-12-8-9-14(10-13(12)2)16-11-19(17(20)18-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,20)
• InChIKey: UXIXDRDSHJKFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-1-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-1-phenylimidazole-2-thiol
• Synonyms: 4-(3,4-Dimethyl-phenyl)-1-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD04621704
• PubChem SID: 164288266
• PubChem CID: 3853692

CALCULATED PROPERTIES

• Acid pKa: 8.510717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.258857
• LogD (pH = 7.4): 5.2429304
• Log P: 5.2746
• Molar Refractivity: 96.3361 cm^3
• Polarizability: 35.10566 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.758

Product Information

• Purity: 95%