1,3-diaminothiourea

• ChemBase ID: 104701
• Molecular Formular: CH6N4S
• Molecular Mass: 106.15014
• Monoisotopic Mass: 106.03131721
• SMILES: NNC(=S)NN
• Canonical SMILES: NNC(=S)NN
• InChI: InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
• InChIKey: LJTFFORYSFGNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminothiourea
• IUPAC Traditional name: thiocarbazide
• Synonyms: Thiocarbonyldihydrazide; THIOCARBOHYDRAZIDE; Thiocarbohydrazide; 1,3-Diamino-2-thiourea; Thiocarbazide; Thiocarbonic dihydrazide; Carbonothioic dihydrazide; TCh; 硫代卡巴肼; 硫代甲肼; 硫代卡巴肼

Database IDs

• CAS Number: 2231-57-4
• EC Number: 218-769-8
• MDL Number: MFCD00007616
• Beilstein Number: 506657
• PubChem SID: 162092051; 24853371; 24889107
• PubChem CID: 2724189
• Chemspider ID: 2006346
• Wikipedia Title: Thiocarbohydrazide

CALCULATED PROPERTIES

• Acid pKa: 14.521046
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -1.0847372
• LogD (pH = 7.4): -1.0671445
• Log P: -1.0669156
• Molar Refractivity: 30.1017 cm^3
• Polarizability: 11.1430435 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174 °C (dec.); 171-174 °C (dec.)(lit.); ca 175°C dec.

Safety Information

• Storage Condition: 2-8°C, Protect from light
• Storage Warning: Light Sensitive
• RTECS: FF2975000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I; II
• Australian Hazchem: 2XE
• Risk Statements: 5-26/28; R:28
• Safety Statements: 28-36/37/39-45; 4-9-20-28-36/37-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H319-H330; H300-H330
• GHS Precautionary statements: P260-P264-P280-P284-P305 + P351 + P338-P310; P260-P301+P310-P304+P340-P320-P330-P405-P501A
• 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 1

Product Information

• Purity: ≥99.0% (N); 97%; 98%
• Grade: for electron microscopy; purum p.a.
• Linear Formula: (NH2NH)2CS

DETAILS

MP Biomedicals - 02156862

Crystalline

MP Biomedicals - 05212317

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 223220

Packaging
5, 25 g in glass bottle

REFERENCES

• For a review of the chemistry of carbohydrazide and thiocarbohydrazide, see: Chem. Rev., 70, 111 (1970).