Terbutryn - analytical standard, ≥99% , CAS No.886-50-0

CAS: 886-50-0 Cat. No.: T114771 Molecular Weight: 241.36 Beilstein Registry Number: 611817 EC Number: 212-950-5

GRADE & PURITY Analytical standard, ≥99%

Synonyms

2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine | N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine | UNII-ZXL474TLFP | 2-Tert.-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine | AKOS015907183 | SCHEMBL65395 | Methylthio-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine | N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1, 3, 5-triazine-2, 4-diamine | UNII-ZXL474TLFP | 2-Tert.-butylamino-4-ethylamino-6-methylthio-[1, 3, 5]triazine | AKOS015907183 | SCHEMBL65395 | Methylthio-

Specifications & Purity

analytical standard, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
• IUPAC Name: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
• InChIKey: IROINLKCQGIITA-UHFFFAOYSA-N
• INCHI: 1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
• Isomeric SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
• WGK Germany: 2
• RTECS: XY4725000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 241.36
• Beilstein: 611817

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

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 241.360 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 241.136 Da
• Monoisotopic Mass: 241.136 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 206.000
• 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. Hongjian Huang, Renfeng Xu, Yan Fang, Yunxiang Weng, Zhengchao Wang, Haiqing Liu.  (2023)  Injectable, Water-Reinforceable, and Antibacterial Tissue Adhesive with Underwater Bioadhesion Capability.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.3c01949]

2. Zhibo Hu, Yujiao Zhu, Jun Chen, Junjie Chen, Chunyuan Li, Zhizeng Gao, Jing Li, Lan Liu.  (2022)  Sesquiterpenoids with Phytotoxic and Antifungal Activities from a Pathogenic Fungus Aspergillus alabamensis.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36109198] [10.1021/acs.jafc.2c05703]

3. Qing Wang, Tingting Wang, Yanqing Zhang, Jiaxing Ma, Yiqian Tuo.  (2022)  Preparation and evaluation of a chitosan modified biochar as an efficient adsorbent for pipette tip-solid phase extraction of triazine herbicides from rice.  FOOD CHEMISTRY,      [PMID:35870243] [10.1016/j.foodchem.2022.133716]

4. Feng Ji, Zhao Zhe, Li Jilong, Shan Zhenhua, Yang Yi, Wang Zhibing, Zhang Hanqi.  (2021)  Vortex-assisted dispersive liquid–liquid microextraction based on the solidification of sedimentary deep eutectic solvents for the determination of triazine and phenylurea herbicides in milk samples.  Analytical Methods,  14  (4): (460-468).  [PMID:35023520] [10.1039/D1AY01788H]

5. Jiaqin Wang, Qi Du, Xinrui You, Youqi Lv, Wentao Bi, Hongli Li, David Da Yong Chen.  (2019)  Solvent-free high-throughput analysis of herbicides in environmental water.  ANALYTICA CHIMICA ACTA,      [PMID:31128759] [10.1016/j.aca.2019.04.024]

6. 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]

7. Li Xinpei, Wang Yuanpeng, Sun Qun, Xu Bo, Yang Zhaoqing, Wang Xinghua.  (2016)  Molecularly Imprinted Dispersive Solid-Phase Extraction for the Determination of Triazine Herbicides in Grape Seeds by High-Performance Liquid Chromatography.  JOURNAL OF CHROMATOGRAPHIC SCIENCE,  54  (5): (871-877).  [PMID:27013667] [10.1093/chromsci/bmw018]