acetylthiourea

• ChemBase ID: 78390
• Molecular Formular: C3H6N2OS
• Molecular Mass: 118.15754
• Monoisotopic Mass: 118.02008382
• SMILES: NC(=S)NC(=O)C
• Canonical SMILES: CC(=O)NC(=S)N
• InChI: InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
• InChIKey: IPCRBOOJBPETMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetylthiourea
• IUPAC Traditional name: 1-acetyl-2-thiourea
• Synonyms: N-Acetylthiourea; N-carbamothioylacetamide; N-Acetylthiourea 98%; Acetylthiourea; N-乙酰基硫脲; 乙酰硫脲

Database IDs

• CAS Number: 591-08-2
• EC Number: 209-699-9
• MDL Number: MFCD00004937
• Beilstein Number: 969960
• PubChem SID: 24890644; 162043159; 24845179
• PubChem CID: 2723593

CALCULATED PROPERTIES

• Acid pKa: 9.931545
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.4853717
• LogD (pH = 7.4): -0.48660347
• Log P: -0.48535597
• Molar Refractivity: 30.6994 cm^3
• Polarizability: 12.049428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale cream crystalline powder
• Melting Point: 165-168 °C; 165-169 °C(lit.); 165-169°C; 165-169°C

Safety Information

• Storage Warning: Very Toxic
• RTECS: YR7700000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25
• Safety Statements: 36/37/39-45; 36-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310; P280F-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (S); 98%; 99%; 99+%
• Grade: purum
• Linear Formula: CH3CONHCSNH2

DETAILS

Sigma Aldrich - A22858

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 01485

Application
Reagent for the synthesis of mercaptans

REFERENCES

• Useful reagent for the one-step conversion of alkyl halides to thiols, avoiding the separate base hydrolysis step required for Thiourea, A12828: J. Org. Chem., 37, 1532 (1972):