N-{3-[(butanamidomethanethioyl)amino]phenyl}benzamide

• ChemBase ID: 256315
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: C(=S)(NC(=O)CCC)Nc1cc(NC(=O)c2ccccc2)ccc1
• Canonical SMILES: CCCC(=O)NC(=S)Nc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-2-7-16(22)21-18(24)20-15-11-6-10-14(12-15)19-17(23)13-8-4-3-5-9-13/h3-6,8-12H,2,7H2,1H3,(H,19,23)(H2,20,21,22,24)
• InChIKey: TWZSMTCJFJNSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(butanamidomethanethioyl)amino]phenyl}benzamide
• IUPAC Traditional name: N-{3-[(butanamidomethanethioyl)amino]phenyl}benzamide
• Synonyms: N-(3-{[(butyrylamino)carbonothioyl]amino}phenyl)benzamide

Database IDs

• MDL Number: MFCD02630972
• PubChem SID: 164312225
• PubChem CID: 823738

CALCULATED PROPERTIES

• Acid pKa: 5.4550734
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.692159
• LogD (pH = 7.4): 2.7745168
• Log P: 3.992878
• Molar Refractivity: 101.9159 cm^3
• Polarizability: 37.924046 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%