N-[(carbamoylamino)methanethioyl]benzamide

• ChemBase ID: 52262
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: N(C(=S)NC(=O)N)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(=S)NC(=O)N
• InChI: InChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
• InChIKey: XZWNNLCHQSTQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(carbamoylamino)methanethioyl]benzamide
• IUPAC Traditional name: N-[(carbamoylamino)methanethioyl]benzamide
• Synonyms: 1-Benzoyl-2-thiobiuret

Database IDs

• CAS Number: 41835-24-9
• MDL Number: MFCD00025451
• PubChem SID: 162057025
• PubChem CID: 2735472

CALCULATED PROPERTIES

• Acid pKa: 9.634664
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.023841
• LogD (pH = 7.4): 1.0213839
• Log P: 1.0238812
• Molar Refractivity: 59.6125 cm^3
• Polarizability: 22.64538 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false