1-(furan-2-ylmethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116702
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)Cc1occc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H14N2OS/c1-11-4-6-12(7-5-11)14-9-16-15(19)17(14)10-13-3-2-8-18-13/h2-9H,10H2,1H3,(H,16,19)
• InChIKey: DGQJUBRJYRMSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-5-(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1-(2-furylmethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986818
• PubChem SID: 162101597
• PubChem CID: 33678909

CALCULATED PROPERTIES

• Acid pKa: 7.931048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6104827
• LogD (pH = 7.4): 3.612256
• Log P: 3.7212768
• Molar Refractivity: 78.451 cm^3
• Polarizability: 31.151735 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.259

Product Information

• Purity: 95+%