5-(4-methylphenyl)-1-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 116697
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H14N2S/c1-12-7-9-13(10-8-12)15-11-17-16(19)18(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,19)
• InChIKey: GVSVUBISEJFHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-1-phenylimidazole-2-thiol
• Synonyms: 5-(4-methylphenyl)-1-phenyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655540
• PubChem SID: 162102432
• PubChem CID: 4962103

CALCULATED PROPERTIES

• Acid pKa: 8.41613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.104406
• LogD (pH = 7.4): 4.1327863
• Log P: 4.1725
• Molar Refractivity: 91.5444 cm^3
• Polarizability: 33.33199 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.76
• Hydrophobicity(logP): 5.309

Product Information

• Purity: 95%; 95+%