Dipropetryn - analytical standard , CAS No.4147-51-7

CAS: 4147-51-7 Cat. No.: D114922 Molecular Weight: 255.38 Beilstein Registry Number: 614796 EC Number: 223-973-5

GRADE & PURITY Analytical standard

Synonyms

1,3,5-Triazine-2,4-diamine, N,N'-bis(1-methylethyl)-6-(ethylthio)- | Dipropetryne [ISO-French] | GS 16068 | 6-(Ethylthio)-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine | 6-(ethylthio)-N2,N4-diisopropyl-1,3,5-triazine-2,4-diamine | s-Triazine, 2-(ethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3, 5-Triazine-2, 4-diamine, N, N'-bis(1-methylethyl)-6-(ethylthio)- | Dipropetryne [ISO-French] | GS 16068 | 6-(Ethylthio)-N, N'-bis(1-methylethyl)-1, 3, 5-triazine-2, 4-diamine | 6-(ethylthio)-N2, N4-diisopropyl-1, 3, 5-triazine-2, 4-diamine | s-Triazine, 2-(ethy

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCSC1=NC(=NC(=N1)NC(C)C)NC(C)C
• IUPAC Name: 6-ethylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
• InChIKey: NPWMZOGDXOFZIN-UHFFFAOYSA-N
• INCHI: 1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
• Isomeric SMILES: CCSC1=NC(=NC(=N1)NC(C)C)NC(C)C
• WGK Germany: 2
• RTECS: XY4100000
• UN Number: 3077
• Molecular Weight: 255.38
• Beilstein: 614796
• Reaxy-Rn: 614796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=614796&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: Alkyl-2-thio-S-triazines
• Alternative Parents: Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 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 alkyl-2-thio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a S-alkyl 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

• Molecular Weight: 255.390 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 255.152 Da
• Monoisotopic Mass: 255.152 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 194.000
• 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. Jilong Li, Fengze Wu, Yupu Zhang, Ji Feng, Xiujuan Wang, Yi Yang, Zhibing Wang, Hanqi Zhang.  (2022)  Application of supramolecular solvent based on the surface-active ionic liquid in dispersive liquid–liquid microextraction of triazine herbicides in tea samples.  FOOD CHEMISTRY,      [PMID:36001927] [10.1016/j.foodchem.2022.133901]

2. Wenqiang Jing, Yanying Zhou, Jiaqin Wang, Miao Ni, Wentao Bi, David Da Yong Chen.  (2019)  Dispersive Magnetic Solid-Phase Extraction Coupled to Direct Analysis in Real Time Mass Spectrometry for High-Throughput Analysis of Trace Environmental Contaminants.  ANALYTICAL CHEMISTRY,      [PMID:31373488] [10.1021/acs.analchem.9b02197]

3. 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]

4. 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]