sodium {bis[(2,2,2-2H3)ethyl]carbamothioyl}sulfanide

• ChemBase ID: 167338
• Molecular Formular: C5H10NNaS2
• Molecular Mass: 171.25937
• Monoisotopic Mass: 171.01523561
• SMILES: C(=S)(N(CC)CC)[S-].[Na+]
• 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 {bis[(2,2,2-^2H₃)ethyl]carbamothioyl}sulfanide
• IUPAC Traditional name: sodium {bis[(2,2,2-^2H₃)ethyl]carbamothioyl}sulfanide
• Synonyms: (Diethyl-d10)carbamodithioic Acid Sodium Salt Trihydrate; Sodium N,N-(Diethyl-d10)dithiocarbamate Trihydrate; Diethyldithiocarbamic Acid-d10 Sodium Salt Trihydrate

Database IDs

• PubChem SID: 162261471
• PubChem CID: 57369465

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: 17.911045 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - D444272

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

REFERENCES

• 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)