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

• ChemBase ID: 118600
• Molecular Formular: C15H11FN2S
• Molecular Mass: 270.3246432
• Monoisotopic Mass: 270.06269758
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(=S)[nH]cc1c1ccccc1
• InChI: InChI=1S/C15H11FN2S/c16-12-6-8-13(9-7-12)18-14(10-17-15(18)19)11-4-2-1-3-5-11/h1-10H,(H,17,19)
• InChIKey: HZLPHZIPWLMATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107294
• PubChem CID: 33680342

CALCULATED PROPERTIES

• Acid pKa: 9.702314
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.8442101
• LogD (pH = 7.4): 3.8422384
• Log P: 3.8442354
• Molar Refractivity: 78.9093 cm^3
• Polarizability: 29.902222 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.788

Product Information

• Purity: 95+%