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

• ChemBase ID: 116696
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C17H16N2S/c1-13-7-9-15(10-8-13)16-11-18-17(20)19(16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,18,20)
• InChIKey: ZUQQPRRDRCWTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986813
• PubChem SID: 162101645
• PubChem CID: 33678893

CALCULATED PROPERTIES

• Acid pKa: 8.380172
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5481544
• LogD (pH = 7.4): 4.617825
• Log P: 4.66103
• Molar Refractivity: 86.0601 cm^3
• Polarizability: 34.37002 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.894

Product Information

• Purity: 95+%