ContaminantDB: diethyldithiocarbaminic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:58:53 UTC

Update Date

2016-11-09 01:23:05 UTC

Accession Number

CHEM044268

Identification

Common Name

diethyldithiocarbaminic acid

Class

Small Molecule

Description

A member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N-Diethylcarbamodithioic acid	ChEBI
N,N-Diethyldithiocarbamic acid	ChEBI
N,N-Diethylcarbamodithioate	Generator
N,N-Diethyldithiocarbamate	Generator
Ammonium salt ditiocarb	MeSH
Bismuth salt ditiocarb	MeSH
Diethylcarbamodithioic acid	MeSH
Diethyldithiocarbamate	MeSH
Diethyldithiocarbamate, sodium	MeSH
Diethyldithiocarbamate, zinc	MeSH
Dithiocarb	MeSH
Ditiocarb sodium	MeSH
Ditiocarb, ammonium salt	MeSH
Ditiocarb, bismuth salt	MeSH
Ditiocarb, lead salt	MeSH
Ditiocarb, potassium salt	MeSH
Ditiocarb, sodium salt	MeSH
Ditiocarb, sodium salt, trihydrate	MeSH
Ditiocarb, tin(4+) salt	MeSH
Ditiocarb, zinc salt	MeSH
Imuthiol	MeSH
Lead salt ditiocarb	MeSH
Potassium salt ditiocarb	MeSH
Sodium diethyldithiocarbamate	MeSH
Sodium salt ditiocarb	MeSH
Sodium, ditiocarb	MeSH
Thiocarb	MeSH
Zinc diethyldithiocarbamate	MeSH
Zinc salt ditiocarb	MeSH
Diethyldithiocarbamic acid	Generator
Diethylcarbamodithioate	Generator
Ditiocarb	MeSH
Diethyl[sulphanyl(carbonothioyl)]amine	Generator

Chemical Formula

C₅H₁₁NS₂

Average Molecular Mass

149.278 g/mol

Monoisotopic Mass

149.033 g/mol

CAS Registry Number

147-84-2

IUPAC Name

diethyl[sulfanyl(carbonothioyl)]amine

Traditional Name

diethyldithiocarbamate

SMILES

CCN(CC)C(S)=S

InChI Identifier

InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

InChI Key

LMBWSYZSUOEYSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organosulfur compounds

Alternative Parents

Substituents

Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

thiocarbonyl compound (CHEBI:41796 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	3.1	ALOGPS
logP	2.01	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.02 m³·mol⁻¹	ChemAxon
Polarizability	16.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9300000000-7d8635ec0cb00b35f92a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-a1cbfa24d8dba0a4285a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-7900000000-1d54ebcbd09eb9175de1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-6b2a618d9e54c38c66e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-6900000000-7c627e873b5f167bbc8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9200000000-4ed977feecae07b36563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-f9a8341fc944b4125ee9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-6c99eb8d1a3fda664321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-5900000000-a22cdcf64fd39cbf306e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-3be741399a9d72ed18b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-8900000000-55aea3fa4bc3b15a69a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-6dc62b5a0c9ccc1a48c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-8137fa596dc94a01a293	Spectrum