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20624-25-3 molecular structure
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N,N-diethyl(sodiosulfanyl)carbothioamide trihydrate

ChemBase ID: 103197
Molecular Formular: C5H16NNaO3S2
Molecular Mass: 225.30521
Monoisotopic Mass: 225.04692966
SMILES and InChIs

SMILES:
O.O.O.CCN(CC)C(=S)S[Na]
Canonical SMILES:
CCN(C(=S)S[Na])CC.O.O.O
InChI:
InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1
InChIKey:
WWGXHTXOZKVJDN-UHFFFAOYSA-M

Cite this record

CBID:103197 http://www.chembase.cn/molecule-103197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl(sodiosulfanyl)carbothioamide trihydrate
IUPAC Traditional name
N,N-diethylsodiosulfanylcarbothioamide trihydrate
Synonyms
Sodium Diethyldithiocarbamate Trihydrate
Cupral
DIETHYLDITHIOCARBAMIC ACID SODIUM SALT TRIHYDRATE
Sodium diethyldithiocarbamate trihydrate
Diethyldithiocarbamic acid sodium salt
二乙基二硫代氨基甲酸 钠盐
铜锌灵
二乙基二硫代氨基甲酸钠 三水合物
CAS Number
20624-25-3
EC Number
205-710-6
MDL Number
MFCD00150617
Beilstein Number
3920507
PubChem SID
24853702
24886199
162090633
24893758
24886198
PubChem CID
517546

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4276  LogD (pH = 7.4) 0.4276 
Log P 0.4276  Molar Refractivity 44.1176 cm3
Polarizability 19.235643 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-98°C expand Show data source
95-98.5 °C(lit.) expand Show data source
Vapor Density
5.9 (vs air) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
RTECS
EZ6550000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-38-41 expand Show data source
R:22 expand Show data source
Safety Statements
26-39 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥92.0% expand Show data source
≥97.0% (NT) expand Show data source
≥99.0% expand Show data source
Grade
ACS reagent expand Show data source
JIS special grade expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Compostion
Na (as Na2SO4), 30.5-32.5% expand Show data source
Certificate of Analysis
Download expand Show data source
Cation Traces
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Quality
for the determination and separation of heavy metals expand Show data source
Linear Formula
(C2H5)2NCSSNa · 3H2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150889 external link
Trihydrate
Sodium Salt
Crystalline
Reagent for copper determination. Also inhibits induction of macrophage nitric oxide synthase.
Sigma Aldrich - D3506 external link
Biochem/physiol Actions
抑制巨噬细胞一氧化氮合成酶的诱导。
Caution
May form insoluble oxidation products in storage. Sensitivity in colorimetric copper determination not usually affected.
Application
用于与 Fe2+ 结合以检测脑、肾脏、肝脏和其他组织中的 NO 的自旋捕截剂。已报道可同时直接测量 NO* 和 pO2。一种铜螯合剂,已被用于通过电子自旋共振法定量生物材料中的铜,并作为过氧化物歧化酶、抗坏血酸氧化酶和其他酶的抑制剂。
Sigma Aldrich - 71481 external link
Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.
Sigma Aldrich - 34399 external link
Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 228680 external link
Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.
Sigma Aldrich - 71480 external link
Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Other Notes
Reagent used for the extraction of trace metals into organic solvents for atomic absorption spectroscopy1,2; Precipitation of trace metals for x-ray fluorescence spectroscopy 3
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.
Sigma Aldrich - 28-2590 external link
Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.

REFERENCES

REFERENCES

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PATENTS

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