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

• ChemBase ID: 118595
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)Cc1occc1
• Canonical SMILES: S=c1[nH]cc(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-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-5-phenyl-3H-imidazole-2-thione
• Synonyms: 1-(2-furylmethyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• PubChem SID: 162106933
• PubChem CID: 16227525

CALCULATED PROPERTIES

• Acid pKa: 10.222414
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8282871
• LogD (pH = 7.4): 2.8276906
• Log P: 2.8282948
• Molar Refractivity: 75.9188 cm^3
• Polarizability: 28.972322 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.134

Product Information

• Purity: 95+%