N-[(methylcarbamothioyl)amino]benzamide

• ChemBase ID: 240804
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: C(=S)(NNC(=O)c1ccccc1)NC
• Canonical SMILES: CNC(=S)NNC(=O)c1ccccc1
• InChI: InChI=1S/C9H11N3OS/c1-10-9(14)12-11-8(13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)(H2,10,12,14)
• InChIKey: BHOWZSDKGPSCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(methylcarbamothioyl)amino]benzamide
• IUPAC Traditional name: N-[(methylcarbamothioyl)amino]benzamide
• Synonyms: N-[(methylcarbamothioyl)amino]benzamide

Database IDs

• MDL Number: MFCD00158828
• PubChem SID: 164296714
• PubChem CID: 2746113

CALCULATED PROPERTIES

• Acid pKa: 13.187186
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.0144368
• LogD (pH = 7.4): 1.0144362
• Log P: 1.0144368
• Molar Refractivity: 59.5666 cm^3
• Polarizability: 22.55093 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%