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

• ChemBase ID: 118611
• Molecular Formular: C15H14N2O2S
• Molecular Mass: 286.34886
• Monoisotopic Mass: 286.0775987
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1Cc1ccco1
• InChI: InChI=1S/C15H14N2O2S/c1-18-12-6-4-11(5-7-12)14-9-16-15(20)17(14)10-13-3-2-8-19-13/h2-9H,10H2,1H3,(H,16,20)
• InChIKey: WDKNAJVLINXSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107295
• PubChem CID: 18523974

CALCULATED PROPERTIES

• Acid pKa: 10.222664
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.670616
• LogD (pH = 7.4): 2.6700199
• Log P: 2.6706235
• Molar Refractivity: 82.382 cm^3
• Polarizability: 31.476437 Å^3
• Polar Surface Area: 37.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.09

Product Information

• Purity: 95+%