1-amino-3-methylthiourea

• ChemBase ID: 52510
• Molecular Formular: C2H7N3S
• Molecular Mass: 105.16208
• Monoisotopic Mass: 105.03606824
• SMILES: NNC(=S)NC
• Canonical SMILES: CNC(=S)NN
• InChI: InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
• InChIKey: PTVZQOAHCSKAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methylthiourea; 3-amino-1-methylthiourea
• IUPAC Traditional name: 1-amino-3-methylthiourea; 3-amino-1-methylthiourea
• Synonyms: 4-Methyl-3-thiosemicarbazide; 4-Methyl-3-thiosemicarbazide; 4-METHYLTHIOSEMICARBAZIDE; 4-甲基氨基硫脲; 4-甲基-3-硫代氨基脲

Database IDs

• CAS Number: 6610-29-3
• EC Number: 229-563-2
• MDL Number: MFCD00007617
• Beilstein Number: 605575
• PubChem SID: 162057273; 24847939
• PubChem CID: 2723853

CALCULATED PROPERTIES

• Acid pKa: 14.103871
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.5563856
• LogD (pH = 7.4): -0.54688644
• Log P: -0.5467639
• Molar Refractivity: 30.5143 cm^3
• Polarizability: 11.550863 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138 °C(lit.); 135-138°C; 137°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: MV1407370
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 28; R:28
• Safety Statements: 20-28-36/37-45-60; 45; S:28-29-36/37/39-45
• 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: 97%
• Linear Formula: CH3NHCSNHNH2

DETAILS

MP Biomedicals - 05202163

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130060

Packaging
10, 50 g in glass bottle