2-carbamothioylacetamide

• ChemBase ID: 113750
• Molecular Formular: C3H6N2OS
• Molecular Mass: 118.15754
• Monoisotopic Mass: 118.02008382
• SMILES: C(C(=S)N)C(=O)N
• Canonical SMILES: NC(=O)CC(=S)N
• InChI: InChI=1S/C3H6N2OS/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
• InChIKey: RZZJZGZPXBMZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioylacetamide
• IUPAC Traditional name: 2-carbamothioylacetamide
• Synonyms: 2-Thiocarbamoyl-acetamide; 3-amino-3-thioxopropanamide

Database IDs

• CAS Number: 72410-06-1
• MDL Number: MFCD01089792
• PubChem SID: 162098562
• PubChem CID: 2041781

CALCULATED PROPERTIES

• Acid pKa: 11.7173195
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0553412
• LogD (pH = 7.4): -1.0553337
• Log P: -1.0551329
• Molar Refractivity: 30.6231 cm^3
• Polarizability: 12.044218 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Partition Coefficient: -1.854
• Hydrophobicity(logP): -1.593

Product Information

• Purity: 95%; 95+%