ContaminantDB: Desmetryn

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:35:34 UTC

Update Date

2026-03-25 19:24:35 UTC

Accession Number

CHEM008011

Identification

Common Name

Desmetryn

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Isopropylamino-4-methylamino-6-methylmercapto-S- triazine	MeSH
Semeron	MeSH
Desmetryne	MeSH
Desmetryn	MeSH

Chemical Formula

C₈H₁₅N₅S

Average Molecular Mass

213.300 g/mol

Monoisotopic Mass

213.105 g/mol

CAS Registry Number

1014-69-3

IUPAC Name

N-[4-(methylimino)-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

Traditional Name

N-[4-(methylimino)-6-(methylsulfanyl)-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

SMILES

CSC1=NC(NC(N1)=NC(C)C)=NC

InChI Identifier

InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)

InChI Key

HCRWJJJUKUVORR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Methylthio-s-triazines

Alternative Parents

Substituents

Methylthio-s-triazine
2,4-diamine-s-triazine
Alkyl-2-thio-s-triazine
Aryl thioether
Amino-1,3,5-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
Alkylarylthioether
N-aliphatic s-triazine
Heteroaromatic compound
Azacycle
Sulfenyl compound
Thioether
Secondary amine
Amine
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3,5-triazines (CHEBI:82222 )
Triazine herbicides (C19100 )

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	0.69 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.77	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	6.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.1 m³·mol⁻¹	ChemAxon
Polarizability	23.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1590000000-e050218d7f4f98d38fea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-158328bd68f9eb558e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9400000000-2a29a3ee244b61ec76fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2970000000-199927bb85259edfccca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-e95b815cbb6e002d13b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9400000000-29fc0e54176558e06042	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

13904

Kegg Compound ID

C19100

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Desmetryn (CHEM008011)

Structure for CHEM008011: Desmetryn