ContaminantDB: Potassium N-methyldithiocarbamate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:37:08 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004196

Identification

Common Name

Potassium N-methyldithiocarbamate

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium [methylthio(carbonoimidyl)]sulphanide	Generator
Monopotassium methyldithiocarbamate	MeSH
Monosodium methyldithiocarbamate dihydrate	MeSH
Iron methyldithiocarbamate	MeSH
Methyldithiocarbamate, ammonium salt	MeSH
Carbathione	MeSH
Nematin	MeSH
Metam sodium	MeSH
Methyldithiocarbamate	MeSH
Methyldithiocarbamic acid sodium salt	MeSH
Vapam	MeSH
Magnesium (2:1) methyldithiocarbamate	MeSH
Metham sodium	MeSH
Sodium methyldithiocarbamate	MeSH

Chemical Formula

C₂H₄KNS₂

Average Molecular Mass

145.280 g/mol

Monoisotopic Mass

144.942 g/mol

CAS Registry Number

137-41-7

IUPAC Name

potassium [methylthio(carbonoimidyl)]sulfanide

Traditional Name

potassium [methylthio(carbonoimidyl)]sulfanide

SMILES

[K+].CN=C(S)[S-]

InChI Identifier

InChI=1S/C2H5NS2.K/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1

InChI Key

DQRQIQZHRCRSDB-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Organic alkali metal salts

Direct Parent

Organic alkali metal salts

Alternative Parents

Substituents

Organic alkali metal salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic potassium salt
Organosulfur compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	3.03 g/L	ALOGPS
logP	0.91	ALOGPS
logP	1.15	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	13.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.02 m³·mol⁻¹	ChemAxon
Polarizability	10.39 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-5900000000-e5116dd56b18df4f351d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ka-6900000000-8c8c54d8173ece90fae4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00vi-9000000000-5c49bf1edb06cadfc2a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-d572ab02a24fce3a2c72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-c40b3ee4b08d084131e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-9000000000-eead672d7462193fa794	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8725

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Potassium N-methyldithiocarbamate (CHEM004196)

Structure for CHEM004196: Potassium N-methyldithiocarbamate