(carbamothioylamino)methanethioamide

• ChemBase ID: 75289
• Molecular Formular: C2H5N3S2
• Molecular Mass: 135.2112
• Monoisotopic Mass: 134.99248918
• SMILES: NC(=S)NC(=S)N
• Canonical SMILES: NC(=S)NC(=S)N
• InChI: InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
• InChIKey: JIRRNZWTWJGJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (carbamothioylamino)methanethioamide
• IUPAC Traditional name: thioimidodicarbonic diamide
• Synonyms: Dicarbonodithioimidic diamide; Thioimidodicarbonic diamide; Dithiobiuret; 2,4-Dithiobiuret; Dithiobiuret; 二硫代缩二脲

Database IDs

• CAS Number: 541-53-7
• EC Number: 208-784-8
• MDL Number: MFCD00037832
• Beilstein Number: 1756621
• Merck Index: 143371
• PubChem SID: 24893733; 162040207
• PubChem CID: 2758725
• CHEMBL: 501562
• Chemspider ID: 2039482
• MeSH Name: 2,4-dithiobiuret
• Wikipedia Title: Dithiobiuret

CALCULATED PROPERTIES

• Acid pKa: 11.460063
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 0.0709677
• LogD (pH = 7.4): 0.0709376
• Log P: 0.07096808
• Molar Refractivity: 37.367 cm^3
• Polarizability: 14.698215 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid; White crystals
• Melting Point: ca 183°C dec.
• Partition Coefficient: -0.415
• pKa: 11.152
• pKb: 2.845

Safety Information

• RTECS: EC1575000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 26/27/28; 28; r26/27/28
• Safety Statements: 22-28-36/37-45; 28-36/37-45; s22, s36/37, s45
• TSCA Listed: 是
• GHS Pictograms: GHS skull and crossbones; GHS06
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 300, 310, 330; H300; H300-H310-H330
• GHS Precautionary statements: 260, 280, 284, 302+350, 310; P260-P264-P280-P284-P302 + P350-P310; P280H-P270-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 1

Product Information

• Purity: 97%

DETAILS

Sigma Aldrich - D3190

General description
Paralytic agent.