Desmetryn - analytical standard , CAS No.1014-69-3

CAS: 1014-69-3 Cat. No.: D356260 Molecular Weight: 213.3 EC Number: 213-800-1

GRADE & PURITY Analytical standard

Synonyms

Desmetryn [German] | DTXSID6041842 | Methylthio-4-isopropylamino-6-methylamino-s-triazine | N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine | N2-isopropyl-N4-methyl-6-(methylthio)-1,3,5-triazine-2,4-diamine | 4-N-methyl-6-methylsulfa

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Desmetryn [German] | DTXSID6041842 | Methylthio-4-isopropylamino-6-methylamino-s-triazine | N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1, 3, 5-triazine-2, 4-diamine | N2-isopropyl-N4-methyl-6-(methylthio)-1, 3, 5-triazine-2, 4-diamine | 4-N-methyl-6-methylsulfa

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 504752507
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752507
• Canonical Smiles: CC(C)NC1=NC(=NC(=N1)NC)SC
• IUPAC Name: 4-N-methyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
• InChIKey: HCRWJJJUKUVORR-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 213.3
• Reaxy-Rn: 612017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=612017&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines

• 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 1,3,5-triazine-2,4-diamines Secondary alkylarylamines N-aliphatic s-triazines Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• 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
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 86-89° C
• Molecular Weight: 213.310 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• 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: 166.000
• 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

References

1. Wu Lijie, Li Zhanchao, Hu Mingzhu.  (2021)  Dynamic Microwave-Assisted Micelle Extraction Coupled with Cloud Point Preconcentration for the Determination of Triazine Herbicides in Soil.  JOURNAL OF CHROMATOGRAPHIC SCIENCE,  60  (5): (493-500).  [PMID:34302343] [10.1093/chromsci/bmab096]

2. Qin Zucheng, Jiang Yanxiao, Piao Huilan, Tao Shuo, Sun Ying, Wang Xinghua, Ma Pinyi, Song Daqian.  (2019)  Packed hybrids of gold nanoparticles and halloysite nanotubes for dispersive solid phase extraction of triazine herbicides, and their subsequent determination by HPLC.  MICROCHIMICA ACTA,  186  (8): (1-8).  [PMID:31267267] [10.1007/s00604-019-3578-3]

3. Xinpei Li, Ying Sun, Qun Sun, Li Liang, Huilan Piao, Yanxiao Jiang, Aimin Yu, Daqian Song, Xinghua Wang.  (2017)  Ionic-liquid-functionalized zinc oxide nanoparticles for the solid-phase extraction of triazine herbicides in corn prior to high-performance liquid chromatography analysis.  JOURNAL OF SEPARATION SCIENCE,  40  (14): (2992-2998).  [PMID:28556513] [10.1002/jssc.201700118]

4. Xinpei Li, Shigang Wei, Ying Sun, Qun Sun, Li Liang, Bo Zhang, Huilan Piao, Daqian Song, Xinghua Wang.  (2016)  Glass slides functionalized by 1-carboxyethyl-3-methylimidazolium chloride for the determination of triazine herbicides in rice using high-performance liquid chromatography.  JOURNAL OF SEPARATION SCIENCE,  39  (23): (4585-4591).  [PMID:27696729] [10.1002/jssc.201600861]

5. Xinpei Li, Yuanpeng Wang, Qun Sun, Bo Xu, Yong Yu, Xinghua Wang.  (2015)  Molecularly imprinted solid phase extraction in a syringe filter for determination of triazine herbicides in Radix Paeoniae Alba by ultra-fast liquid chromatography.  TALANTA,      [PMID:26653483] [10.1016/j.talanta.2015.11.027]