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

• ChemBase ID: 118607
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1CC
• InChI: InChI=1S/C12H14N2OS/c1-3-14-11(8-13-12(14)16)9-4-6-10(15-2)7-5-9/h4-8H,3H2,1-2H3,(H,13,16)
• InChIKey: WGLATRHUNTWDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106935
• PubChem CID: 18524639

CALCULATED PROPERTIES

• Acid pKa: 10.236162
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2427044
• LogD (pH = 7.4): 2.2421265
• Log P: 2.2427118
• Molar Refractivity: 70.1271 cm^3
• Polarizability: 26.874899 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.278

Product Information

• Purity: 95+%