N-(carbamothioylamino)acetamide

• ChemBase ID: 108183
• Molecular Formular: C3H7N3OS
• Molecular Mass: 133.17218
• Monoisotopic Mass: 133.03098286
• SMILES: CC(=O)NNC(=S)N
• Canonical SMILES: CC(=O)NNC(=S)N
• InChI: InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)
• InChIKey: NSIMQTOXNOFWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)acetamide
• IUPAC Traditional name: N-(carbamothioylamino)acetamide
• Synonyms: ACETYLTHIOSEMICARBAZIDE; 1-Acetyl-3-thiosemicarbazide; 1-乙酰-3-硫氨基脲

Database IDs

• CAS Number: 2302-88-7
• EC Number: 218-956-4
• MDL Number: MFCD00004932
• PubChem SID: 162093939
• PubChem CID: 2723592

CALCULATED PROPERTIES

• Acid pKa: 11.693985
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -1.0634139
• LogD (pH = 7.4): -1.0634329
• Log P: -1.0634136
• Molar Refractivity: 33.9994 cm^3
• Polarizability: 13.203182 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168 °C(lit.); 165-168°C

Safety Information

• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 25
• Safety Statements: 36; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A; P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H7N3OS

DETAILS

MP Biomedicals - 05206371

MP Biomedicals Rare Chemical collection