N-[(2-fluorophenyl)methyl]-4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259176
• Molecular Formular: C17H14FN3OS
• Molecular Mass: 327.3759632
• Monoisotopic Mass: 327.0841613
• SMILES: n1(c(=S)[nH]cc1)c1ccc(C(=O)NCc2c(F)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cc[nH]c1=S)NCc1ccccc1F
• InChI: InChI=1S/C17H14FN3OS/c18-15-4-2-1-3-13(15)11-20-16(22)12-5-7-14(8-6-12)21-10-9-19-17(21)23/h1-10H,11H2,(H,19,23)(H,20,22)
• InChIKey: ILNUEYGRZPYOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-(2-sulfanylidene-3H-imidazol-1-yl)benzamide
• Synonyms: N-[(2-fluorophenyl)methyl]-4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857971
• PubChem SID: 164315086
• PubChem CID: 39871005

CALCULATED PROPERTIES

• Acid pKa: 9.868202
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.345103
• LogD (pH = 7.4): 3.3437562
• Log P: 3.3451204
• Molar Refractivity: 91.8139 cm^3
• Polarizability: 34.50081 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.709

Product Information

• Purity: 95%