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

• ChemBase ID: 118615
• Molecular Formular: C16H13FN2OS
• Molecular Mass: 300.3506232
• Monoisotopic Mass: 300.07326227
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1ccc(cc1)F
• InChI: InChI=1S/C16H13FN2OS/c1-20-14-8-2-11(3-9-14)15-10-18-16(21)19(15)13-6-4-12(17)5-7-13/h2-10H,1H3,(H,18,21)
• InChIKey: HQXQMDGUTNIDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106927
• PubChem CID: 33680381

CALCULATED PROPERTIES

• Acid pKa: 9.702576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.686539
• LogD (pH = 7.4): 3.6845684
• Log P: 3.6865642
• Molar Refractivity: 85.3725 cm^3
• Polarizability: 32.41124 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.744

Product Information

• Purity: 95+%