N-(carbamothioylamino)benzamide

• ChemBase ID: 71618
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: C(=S)(NNC(=O)c1ccccc1)N
• Canonical SMILES: O=C(c1ccccc1)NNC(=S)N
• InChI: InChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)
• InChIKey: OWKWAVBMKKZMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)benzamide
• IUPAC Traditional name: N-(carbamothioylamino)benzamide
• Synonyms: 2-Benzoylhydrazinecarbothioamide

Database IDs

• PubChem SID: 162103768
• PubChem CID: 781748

CALCULATED PROPERTIES

• Acid pKa: 13.493709
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.79076076
• LogD (pH = 7.4): 0.79076076
• Log P: 0.7907608
• Molar Refractivity: 54.6699 cm^3
• Polarizability: 20.710041 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT