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Diethyldithiocarbamic Acid

HCID 8987
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
147-84-2
Standard SMILES
CCN(CC)C(=S)S
InChIKey
LMBWSYZSUOEYSN-UHFFFAOYSA-N
Molecular formula
C5H11NS2
Average molar mass
149.3 g/mol
Monoisotopic mass
149.0332917

Overview

Diethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a copper chelator and a chelator. It is a conjugate acid of a diethyldithiocarbamate.

Names & identifiers

Preferred name
Diethyldithiocarbamic Acid
IUPAC
diethylcarbamodithioic acid
English name
DIETHANOL-DITHIOCARBAMATE
Molecular formula
C5H11NS2
Molecular weight
149.28

Names & synonyms

DitiocarbDiethyldithiocarbamic acidDiethylcarbamodithioic acid147-84-2DiethyldithioneDiethyl dithiocarbamateCarbamodithioic acid, diethyl-Carbamic acid, diethyldithio-Diecadiethyl[sulfanyl(carbonothioyl)]amineDiethyldithiocarbaminic acidDTXSID3045017
Show more names
DIETHYLDITHIOCARBAMATEDEDTCN,N-DIETHYLDITHIOCARBAMATEDiethyldithiocarbamicaciDIETHANOL-DITHIOCARBAMATEN,N-Diethyldithiocarbamicacid
CHEBI:14435399Z2744345diethyl(sulfanyl(carbonothioyl))amineDiethyldioneLead Salt DitiocarbZinc Salt DitiocarbBismuth Salt DitiocarbAmmonium Salt Ditiocarb

Database identifiers

CAS
147-84-2
PubChem CID
8987
DTXSID
DTXSID3045017
ChEMBL
CHEMBL961
ChEBI

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
36.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
8
Formal charge
0
Complexity
78.5

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Metabolite of Disulfiram

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
143 · 143-144 °C
Boiling point
176.4 · 176.4±23.0 °C(Predicted)
Density
1.079 · 1.079 (estimate)
refractive index
1.53 · 1.5300 (estimate)
pka
5.42 · 5.42±0.60(Predicted)
CAS DataBase Reference
147 · 147-84-2
FDA UNII
99 Z2744345 · 99Z2744345
NCI Drug Dictionary
diethyldithiocarbamate
EPA Substance Registry System
Carbamodithioic acid, diethyl- (147-84-2)
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca
TSCA listed
Toxicity
Has been used as an immomodulator and as a chelating agent for treatment of nickel and cadmium poisoning and has also been used as a pesticide. Diethyldithiocarbamate is a metabolite of disulfiram produced by disulfide reduction and is further metabolized to either a methyl ester or an S-glucuronide.
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H302-H335
Precautionary statements
P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.

Uses & manufacturing

General Manufacturing InformationCarbamodithioic acid, N,N-diethyl-: INACTIVE

Applications

UsesN,N-Diethyldithiocarbamic Acid is a metabolite of Disulfiram (D493640). The acid is a known inhibitor of superoxide dismutase, this agent can either potentiate or protect against cell oxidative damage caused by ionizing radiation

Upstream & downstream products

Downstream products

methyl diethyldithiocarbamate

Suppliers

Related reactions

5 records
New reaction record
HRID 623332 reaction equation
HRID 623332As reactantuspto-grants-2016_04
HRID 623333 reaction equation
HRID 623333As reactantuspto-grants-2016_04
HRID 623334 reaction equation
HRID 623334As reactantuspto-grants-2016_04
HRID 1644132 reaction equation
HRID 1644132As reactantuspto-grants-2012_02
HRID 2400231 reaction equation
HRID 2400231As reactantuspto-grants-2014_08

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
CHEBI:144353
UNII
99Z2744345
EC Number
205-701-7
Nikkaji
J5.841F
Signal word
Warning
Hazard statements
315 · H315-H319-H302-H335
Precautionary statements
264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
TSCA
TSCA listed
Toxicity
Has been used as an immomodulator and as a chelating agent for treatment of nickel and cadmium poisoning and has also been used as a pesticide. Diethyldithiocarbamate is a metabolite of disulfiram produced by disulfide reduction and is further metabolized to either a methyl ester or an S-glucuronide.
9 total
TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]
珠海安哲生物科技有限公司13169972583 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Diethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a chelator and a copper chelator. It is a conjugate acid of a diethyldithiocarbamate.