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

• ChemBase ID: 259175
• Molecular Formular: C15H13N3OS2
• Molecular Mass: 315.41322
• Monoisotopic Mass: 315.05000405
• SMILES: n1(c(=S)[nH]cc1)c1ccc(C(=O)NCc2sccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cc[nH]c1=S)NCc1cccs1
• InChI: InChI=1S/C15H13N3OS2/c19-14(17-10-13-2-1-9-21-13)11-3-5-12(6-4-11)18-8-7-16-15(18)20/h1-9H,10H2,(H,16,20)(H,17,19)
• InChIKey: AMCPIESVHBXWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857970
• PubChem SID: 164315085
• PubChem CID: 39871003

CALCULATED PROPERTIES

• Acid pKa: 9.868201
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1152825
• LogD (pH = 7.4): 3.1139357
• Log P: 3.1152997
• Molar Refractivity: 88.4874 cm^3
• Polarizability: 33.501354 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%