1-ethyl-5-(4-phenylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 247094
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1(c(cnc1S)c1ccc(cc1)c1ccccc1)CC
• Canonical SMILES: CCn1c(S)ncc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H16N2S/c1-2-19-16(12-18-17(19)20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,18,20)
• InChIKey: PAWXWQHRIMTPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(4-phenylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-ethyl-5-(4-phenylphenyl)imidazole-2-thiol
• Synonyms: 5-(1,1'-biphenyl-4-yl)-1-ethyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655386
• PubChem SID: 164303004
• PubChem CID: 4962004

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.384132
• Log P: 4.427169
• Molar Refractivity: 86.2911 cm^3
• Polarizability: 35.89661 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.382529
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.311663

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.334

Product Information

• Purity: 95%