ContaminantDB: Thiram

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (33)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:46 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003502

Identification

Common Name

Thiram

Class

Small Molecule

Description

Thiram is an ectoparasiticide. It is used to prevent fungal diseases in seed and crops. It is also used as an animal repellent to protect fruit trees and ornamentals from damage by rabbits, rodents and deer. It is effective against Stem gall of coriander, damping off, smut of millet, neck rot of onion, etc. Thiram has been used in the treatment of human scabies, as a sun screen and as a bactericide applied directly to the skin or incorporated into soap.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Cosmetic Toxin
Fungicide
Household Toxin
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[Me2nc(S)S]2	ChEBI
alpha,Alpha'-dithiobis(dimethylthio)formamide	ChEBI
Arasan	ChEBI
Bis((dimethylamino)carbonothioyl) disulfide	ChEBI
Bis(dimethyl thiocarbamoyl)disulfide	ChEBI
Bis(dimethyl-thiocarbamoyl)-disulfid	ChEBI
Bis(dimethylthiocarbamoyl) disulfide	ChEBI
Disulfure de tetramethylthiourame	ChEBI
N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine)	ChEBI
N,N-Tetramethylthiuram disulfide	ChEBI
N(1),N(1),N(3),N(3)-Tetramethyl-2-dithioperoxy-1,3-dithiodicarbonic diamide	ChEBI
Nomersan	ChEBI
Pomarsol	ChEBI
Rezifilm	ChEBI
Tetramethyl-thiram disulfid	ChEBI
Tetramethylenethiuram disulfide	ChEBI
Tetramethylthioperoxydicarbonic diamide	ChEBI
Tetramethylthiuram disulfide	ChEBI
Tetramethylthiurane disulfide	ChEBI
Tetrathiuram disulfide	ChEBI
Thirame	ChEBI
Thiramum	ChEBI
Thiuram	ChEBI
Tiramo	ChEBI
TMTD	ChEBI
a,Alpha'-dithiobis(dimethylthio)formamide	Generator
Α,alpha'-dithiobis(dimethylthio)formamide	Generator
Bis((dimethylamino)carbonothioyl) disulphide	Generator
Bis(dimethyl thiocarbamoyl)disulphide	Generator
Bis(dimethyl-thiocarbamoyl)-disulphid	Generator
Bis(dimethylthiocarbamoyl) disulphide	Generator
Disulphure de tetramethylthiourame	Generator
N,N-Tetramethylthiuram disulphide	Generator
Tetramethyl-thiram disulphid	Generator
Tetramethylenethiuram disulphide	Generator
Tetramethylthiuram disulphide	Generator
Tetramethylthiurane disulphide	Generator
Tetrathiuram disulphide	Generator
Bacteriostat	MeSH
Disulfide, TMT	MeSH
Disulfide, tetramethylthiuram	MeSH
Nobecutan	MeSH
Novartis brand OF thiram	MeSH
Sadoplon 75	MeSH
TMT Disulfide	MeSH
Thiram novartis brand	MeSH
Thiuram D	MeSH

Chemical Formula

C₆H₁₂N₂S₄

Average Molecular Mass

240.433 g/mol

Monoisotopic Mass

239.988 g/mol

CAS Registry Number

137-26-8

IUPAC Name

N,N-dimethyl[(dimethylcarbamothioyl)disulfanyl]carbothioamide

Traditional Name

tulisan

SMILES

CN(C)C(=S)SSC(=S)N(C)C

InChI Identifier

InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

InChI Key

KUAZQDVKQLNFPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiuram disulfides. These are organic disulfides that have the general structural formula RN(R')C(=S)SSC(=S)N(R\")R\"', where R-R\"'=alkyl groups.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Thiuram disulfides

Alternative Parents

Substituents

Thiuram disulfide
Organic disulfide
Sulfenyl compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:9495 )
Dithiocarbamate fungicides (C11160 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Extracellular
Extracellular matrix
Membrane
Microsome
Mitochondrion
Plasma Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Oxidative phosphorylation	Not Available	map00190
Apoptosis	Not Available	map04210
Antifungal Agents	Not Available	Not Available

Applications

Biological Roles

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.73	ChemAxon
logS	-3.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.24 m³·mol⁻¹	ChemAxon
Polarizability	23.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9200000000-3176c2cc9dbce01ef4c9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9200000000-186abf8e63e96d7b032c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00kr-9500000000-966638d96c710bf456e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00kr-9500000000-655730e2165af288d75a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00kr-9500000000-3a413412b7a0118b070c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-9300000000-5b8a4f6d41f378cf29a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-9100000000-b131435727d0c4e3d1c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-9000000000-e674634ee610817bba10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00dr-9000000000-b0e28e2ac94e3d91d4fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-9000000000-bedd63a43116dc7a6422	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-9000000000-c765d6bfbf552e392e55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00kr-9500000000-41f604f1dc6ad5c36f24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kr-9500000000-9e8a5caaad93e5ba4ac5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-9300000000-bbf872f0706e5399e808	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00kr-9500000000-b73fc41f690f7f9f6e23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-00dr-9000000000-c6affd9d82bfe88ac92d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-9100000000-171b47e8d07877dc3d2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-000i-9000000000-7aed0fc7826517a53187	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-dcb018b029d276aeb085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-a9b0228808776b7a32e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-2290000000-2403521f5099e3bb86fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-477c3ba73e9cd05e0f5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0590000000-0bf29d2c4e694829a033	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mt-0940000000-694caa2a24999a21fb05	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-9110000000-680db3c35e233a6adc42	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum