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

• ChemBase ID: 118618
• Molecular Formular: C17H13F3N2OS
• Molecular Mass: 350.3581296
• Monoisotopic Mass: 350.07006871
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2OS/c1-23-14-7-5-11(6-8-14)15-10-21-16(24)22(15)13-4-2-3-12(9-13)17(18,19)20/h2-10H,1H3,(H,21,24)
• InChIKey: LCEOOODOHODZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106937
• PubChem CID: 33680392

CALCULATED PROPERTIES

• Acid pKa: 9.702336
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.421685
• LogD (pH = 7.4): 4.419714
• Log P: 4.4217105
• Molar Refractivity: 91.1298 cm^3
• Polarizability: 33.72893 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.56276

Product Information

• Purity: 95+%