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

• ChemBase ID: 116701
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccccc1C)S
• InChI: InChI=1S/C17H16N2S/c1-12-7-9-14(10-8-12)16-11-18-17(20)19(16)15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,18,20)
• InChIKey: MWHBYMZTSFCHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986817
• PubChem SID: 162101596
• PubChem CID: 33678907

CALCULATED PROPERTIES

• Acid pKa: 8.4582405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5719185
• LogD (pH = 7.4): 4.603425
• Log P: 4.6397
• Molar Refractivity: 96.5856 cm^3
• Polarizability: 35.09514 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.056

Product Information

• Purity: 95+%