1-(4-methylphenyl)-5-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118599
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(=S)[nH]cc1c1ccccc1
• InChI: InChI=1S/C16H14N2S/c1-12-7-9-14(10-8-12)18-15(11-17-16(18)19)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,19)
• InChIKey: ZFAPMVQZBBZJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(4-methylphenyl)-5-phenyl-3H-imidazole-2-thione
• Synonyms: 1-(4-methylphenyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162106918
• PubChem CID: 4961610

CALCULATED PROPERTIES

• Acid pKa: 9.702321
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.2149296
• LogD (pH = 7.4): 4.212958
• Log P: 4.214955
• Molar Refractivity: 83.7341 cm^3
• Polarizability: 32.091152 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.933

Product Information

• Purity: 95+%