N-butyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259184
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C14H17N3OS/c1-2-3-7-15-13(18)11-5-4-6-12(10-11)17-9-8-16-14(17)19/h4-6,8-10H,2-3,7H2,1H3,(H,15,18)(H,16,19)
• InChIKey: TXRMBHKFVIBDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-butyl-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-butyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857979
• PubChem SID: 164315094
• PubChem CID: 39871020

CALCULATED PROPERTIES

• Acid pKa: 7.901018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2291305
• LogD (pH = 7.4): 2.2443364
• Log P: 2.3617
• Molar Refractivity: 89.3382 cm^3
• Polarizability: 30.675097 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%