diethyl[sulfanyl(carbonothioyl)]amine

• ChemBase ID: 2252
• Molecular Formular: C5H11NS2
• Molecular Mass: 149.27754
• Monoisotopic Mass: 149.03329136
• SMILES: CCN(CC)C(=S)S
• Canonical SMILES: CCN(C(=S)S)CC
• InChI: InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[sulfanyl(carbonothioyl)]amine
• IUPAC Traditional name: diethylcarbamodithioic acid
• Synonyms: Diethylcarbamodithioic Acid

Database IDs

• CAS Number: 147-84-2
• PubChem SID: 46504708; 160965705
• PubChem CID: 8987

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.001002
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• Molar Refractivity: 45.0157 cm^3
• Polarizability: 17.614712 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.1
• LOG S: -2.9
• Solubility (Water): 1.86e-01 g/l

DETAILS

DrugBank - DB02520

• Drug Groups: experimental
• Description: A chelating agent that has been used to mobilize toxic metals from the tissues of man and experimental animals. It is the main metabolite of DISULFIRAM. [PubChem]