1-benzyl-5-phenyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118596
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)Cc1ccccc1
• Canonical SMILES: S=c1[nH]cc(n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N2S/c19-16-17-11-15(14-9-5-2-6-10-14)18(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,19)
• InChIKey: KAVVVQZQAWVEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-phenyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-benzyl-5-phenyl-3H-imidazole-2-thione
• Synonyms: 1-benzyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162106934
• PubChem CID: 18525165

CALCULATED PROPERTIES

• Acid pKa: 10.225996
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7680407
• LogD (pH = 7.4): 3.7674491
• Log P: 3.768048
• Molar Refractivity: 83.5279 cm^3
• Polarizability: 32.180527 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.769

Product Information

• Purity: 95+%