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

• ChemBase ID: 118619
• Molecular Formular: C17H14F2N2O2S
• Molecular Mass: 348.3670664
• Monoisotopic Mass: 348.07440514
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccc(OC(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H14F2N2O2S/c1-22-13-6-2-11(3-7-13)15-10-20-17(24)21(15)12-4-8-14(9-5-12)23-16(18)19/h2-10,16H,1H3,(H,20,24)
• InChIKey: SSHYISDNEIPKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106928
• PubChem CID: 33680398

CALCULATED PROPERTIES

• Acid pKa: 9.702613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.312924
• LogD (pH = 7.4): 4.3109536
• Log P: 4.312949
• Molar Refractivity: 91.6282 cm^3
• Polarizability: 34.689335 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.16092

Product Information

• Purity: 95+%