5-phenyl-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118604
• Molecular Formular: C16H11F3N2OS
• Molecular Mass: 336.3315496
• Monoisotopic Mass: 336.05441864
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: S=c1[nH]cc(n1c1ccc(cc1)OC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H11F3N2OS/c17-16(18,19)22-13-8-6-12(7-9-13)21-14(10-20-15(21)23)11-4-2-1-3-5-11/h1-10H,(H,20,23)
• InChIKey: PCLAMISGDAOMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107233
• PubChem CID: 33680353

CALCULATED PROPERTIES

• Acid pKa: 9.70232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.13262
• LogD (pH = 7.4): 5.130648
• Log P: 5.132645
• Molar Refractivity: 81.7632 cm^3
• Polarizability: 31.919588 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.03376

Product Information

• Purity: 95+%