1-(furan-2-ylmethyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 252949
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1(c(ncc1c1ccccc1)S)Cc1occc1
• Canonical SMILES: Sc1ncc(n1Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C14H12N2OS/c18-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-17-12/h1-9H,10H2,(H,15,18)
• InChIKey: UDOSIFRCNNSQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691252
• PubChem SID: 164308859
• PubChem CID: 16227525

CALCULATED PROPERTIES

• Acid pKa: 7.86104
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.10156
• LogD (pH = 7.4): 3.082771
• Log P: 3.2078552
• Molar Refractivity: 73.4098 cm^3
• Polarizability: 29.386892 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.702

Product Information

• Purity: 95%