5-phenyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118603
• Molecular Formular: C16H11F3N2S
• Molecular Mass: 320.3321496
• Monoisotopic Mass: 320.05950402
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: S=c1[nH]cc(n1c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H11F3N2S/c17-16(18,19)12-7-4-8-13(9-12)21-14(10-20-15(21)22)11-5-2-1-3-6-11/h1-10H,(H,20,22)
• InChIKey: LKICEOJHJREIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-imidazole-2-thione
• Synonyms: 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162106921
• PubChem CID: 33680349

CALCULATED PROPERTIES

• Acid pKa: 9.702075
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.5793567
• LogD (pH = 7.4): 4.577384
• Log P: 4.579382
• Molar Refractivity: 84.6666 cm^3
• Polarizability: 31.183615 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.60676

Product Information

• Purity: 95+%