(diethylcarbamothioyl)sulfanide; diethylazanium

• ChemBase ID: 167315
• Molecular Formular: C9H22N2S2
• Molecular Mass: 222.41438
• Monoisotopic Mass: 222.12244071
• SMILES: C(N(C(=S)[S-])CC)C.[NH2+](CC)CC
• Canonical SMILES: CCN(C(=S)[S-])CC.CC[NH2+]CC
• InChI: InChI=1S/C5H11NS2.C4H11N/c1-3-6(4-2)5(7)8;1-3-5-4-2/h3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3
• InChIKey: NBGTWXBPCIHUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diethylcarbamothioyl)sulfanide; diethylazanium
• IUPAC Traditional name: (diethylcarbamothioyl)sulfanide; diethylazanium
• Synonyms: Diethylammonium diethyldithiocarbamate; Diethylamine Diethyldithiocarbamate; N-Ethylethanamine Diethylcarbamodithioate; Contramine; N,N-Diethyldithiocarbamic Acid Diethylamine Salt; NSC 6248; Diethylammonium N,N-Diethyldithiocarbamate; 二乙基二硫代氨基甲酸二乙铵盐

Database IDs

• CAS Number: 1518-58-7
• EC Number: 216-175-3
• MDL Number: MFCD00013146
• PubChem SID: 162261448
• PubChem CID: 2735004

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 81-84°C; 82-83°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Hygroscopic
• RTECS: EZ5425000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - D443750

Dithiocarbamate complexes serve as hosts for the specific binding of various metal cations.

REFERENCES

• Bourson, J., et al.: J. Phys. Chem., 97, 4552 (1993)
• Lai, S., et al.: Inorg. Chem., 38, 4262 (1993)