aminothiourea

• ChemBase ID: 69302
• Molecular Formular: CH5N3S
• Molecular Mass: 91.1355
• Monoisotopic Mass: 91.02041818
• SMILES: NNC(=S)N
• Canonical SMILES: NNC(=S)N
• InChI: InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
• InChIKey: BRWIZMBXBAOCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aminothiourea
• IUPAC Traditional name: aminothiourea; thiosemicarbazide
• Synonyms: Thiosemicarbazide; Thiosemicarbazide; Hydrazinecarbothioamide; Thiocarbamoyl hydrazide; 肼基碳硫酰胺; 硫代氨基脲; 氨基硫脲

Database IDs

• CAS Number: 79-19-6
• EC Number: 201-184-7
• MDL Number: MFCD00007620
• Beilstein Number: 506320
• Merck Index: 149361
• PubChem SID: 24889170; 162035029; 24900132; 24889171
• PubChem CID: 2723789

CALCULATED PROPERTIES

• Acid pKa: 14.505414
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.7801757
• LogD (pH = 7.4): -0.7705639
• Log P: -0.77044
• Molar Refractivity: 25.6176 cm^3
• Polarizability: 9.70982 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-183 °C (dec.)(lit.); 182-184°C; ca 180°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: VT4200000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Australian Hazchem: 2XE
• Risk Statements: 28; R:28
• Safety Statements: 22-26-36/37-45; 22-28-36/37-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (RT); ≥99.0%; ≥99.0% (RT); 95+%; 98%; 99%
• Grade: puriss. p.a.; purum
• Ignition Residue: ≤0.05% (as SO4)
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: sulfate (SO42-): ≤100 mg/kg
• Linear Formula: NH2CSNHNH2

DETAILS

MP Biomedicals - 05215612

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152132

Crystalline
Purity: 99%

Sigma Aldrich - T33405

Packaging
100, 500 g in poly bottle