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Simetryne Standard - 1000ug/ml in Purge and Trap Methanol, high purity , CAS No.1014-70-6
Basic Description
Synonyms
2,4-Bis(ethylamino)-6-(methylmercapto)-s-triazine | n2,n4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine | 4,6-Bis(ethylamino)-2-methylthio-1,3,5-triazine | BS-42475 | G 32911 | 4,3,5-triazine | N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamin
Specifications & Purity
1000ug/ml in Purge and Trap Methanol
Storage Temp
Room temperature
Shipped In
Normal
Product Description
Pesticides Single Component Standards
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Triazines
Subclass
1,3,5-triazines
Intermediate Tree Nodes
Not available
Direct Parent
Methylthio-s-triazines
Alternative Parents
Alkyl-2-thio-S-triazines Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound 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.
External Descriptors
Triazine herbicides
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
INCHI
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
InChIKey
MGLWZSOBALDPEK-UHFFFAOYSA-N
Smiles
CCNC1=NC(=NC(=N1)SC)NCC
Isomeric SMILES
CCNC1=NC(=NC(=N1)SC)NCC
WGK Germany
3
Molecular Weight
213.3
Beilstein
11728
Reaxy-Rn
11728
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11728&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
82-83°C
Molecular Weight
213.310 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
5
Exact Mass
213.105 Da
Monoisotopic Mass
213.105 Da
Topological Polar Surface Area
88.000 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
143.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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10 Citations
E1529126