N-benzyl-4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259174
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: n1(c(=S)[nH]cc1)c1ccc(C(=O)NCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cc[nH]c1=S)NCc1ccccc1
• InChI: InChI=1S/C17H15N3OS/c21-16(19-12-13-4-2-1-3-5-13)14-6-8-15(9-7-14)20-11-10-18-17(20)22/h1-11H,12H2,(H,18,22)(H,19,21)
• InChIKey: MFRITEZIFWNJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857969
• PubChem SID: 164315084
• PubChem CID: 39871001

CALCULATED PROPERTIES

• Acid pKa: 9.868203
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2024012
• LogD (pH = 7.4): 3.2010543
• Log P: 3.2024183
• Molar Refractivity: 91.5975 cm^3
• Polarizability: 34.86309 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%