sodium (diethylcarbamothioyl)sulfanide

• ChemBase ID: 107762
• Molecular Formular: C5H10NNaS2
• Molecular Mass: 171.25937
• Monoisotopic Mass: 171.01523561
• SMILES: [Na+].CCN(CC)C(=S)[S-]
• Canonical SMILES: CCN(C(=S)[S-])CC.[Na+]
• InChI: InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (diethylcarbamothioyl)sulfanide
• IUPAC Traditional name: sodium (diethylcarbamothioyl)sulfanide
• Synonyms: sodium diethylcarbamodithioate; Sodium diethyldithiocarbamate; N,N-DIETHYL(DITHIOCARBAMIC ACID) SODIUM SALT; Diethylcarbamodithioic Acid Sodium Salt Trihydrate; Sodium N,N-diethyldithiocarbamate Trihydrate; Diethyldithiocarbamic Acid Sodium Salt Trihydrate; N,N-Diethyl-carbamodithioic Acid Sodium Salt; Diethyldithio-carbamic Acid Sodium Salt; Dithiocarb; Dithiocarb sodium; Ditiocarb sodium; Imuthiol; Kupral; Soxinol ESL; Thiocarb; Sodium DiethyldithiocarbamateDiscontinued See D444270 (the trihydrate)

Database IDs

• CAS Number: 20624-25-3; 148-18-5
• EC Number: 205-710-6
• PubChem SID: 162094872
• PubChem CID: 533728
• CHEMBL: 107217
• Chemspider ID: 8642
• Unique Ingredient Identifier: A5304YEB5E
• Wikipedia Title: Sodium_diethyldithiocarbamate

CALCULATED PROPERTIES

• Acid pKa: 2.001002
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• Molar Refractivity: 45.7579 cm^3
• Polarizability: 17.911148 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; soluble in alcohol, acetone ; insoluble in ether, benzene; Soluble in water; Water
• Apperance: White Solid; White, slightly brown, or slightly pink crystalline solid
• Melting Point: 88-92°C; 95°C
• Density: 1.1 g/cm^3

Safety Information

• Storage Condition: Refrigerator
• RTECS: EZ6475000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-43
• Safety Statements: S:24-36/37/39
• Main Hazard: Harmful

Product Information

• Salt Data: Na+

DETAILS

Toronto Research Chemicals - S624200

An inhibitor of superoxide dismutase, having both antioxidant and oxidant effects.

Toronto Research Chemicals - D444270

A possible nuclear factor kappa B inhibitor. Inhibits induction of macrophage nitric oxide synthase.

REFERENCES

• Kumar, L., et al.: Eur. J. Med. Chem., 45, 817 (2010)
• Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2010)
• Baker, K., et al.: J. Pharmacol. Exp. Ther., 284, 215 (1998)
• Blondeau, N., et al.: J. Neurosci., 21, 4668 (1998)
• Rehni, A., et al.: Pharmacol. Rep., 59, 192 (1998)