ChemFOnt: Showing chemical card for Diethyldithiocarbamic acid (CFc000230776)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:36 UTC

Chemfont ID

CFc000230776

Molecule Identification

Common Name

Diethyldithiocarbamic acid

Definition

Ditiocarb, also known as ditiocarb sodium or imuthiol, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a significant number of articles have been published on Ditiocarb.

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 Weight

149.278

Monoisotopic Molecular Weight

149.033290737

IUPAC Name

diethyl[sulfanyl(carbonothioyl)]amine

Traditional Name

diethyldithiocarbamate

CAS Registry Number

147-84-2

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 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251244

DrugBank ID

DB02520

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8639

KEGG Compound ID

C19150

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8987

PDB ID

Not Available

ChEBI ID

144353

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Diethyldithiocarbamic acid (CFc000230776)

MOL for CFc000230776 (Diethyldithiocarbamic acid)

3D MOL for CFc000230776 (Diethyldithiocarbamic acid)

3D SDF for CFc000230776 (Diethyldithiocarbamic acid)

3D-SDF for CFc000230776 (Diethyldithiocarbamic acid)

PDB for CFc000230776 (Diethyldithiocarbamic acid)

3D PDB for CFc000230776 (Diethyldithiocarbamic acid)

SMILES for CFc000230776 (Diethyldithiocarbamic acid)

INCHI for CFc000230776 (Diethyldithiocarbamic acid)

Structure for CFc000230776 (Diethyldithiocarbamic acid)

3D Structure for CFc000230776 (Diethyldithiocarbamic acid)