Thiophanate - analytical standard , CAS No.23564-06-9

CAS: 23564-06-9 Cat. No.: T114687 Molecular Weight: 370.44 EC Number: 245-741-2 PubChem CID: 3032792

GRADE & PURITY Analytical standard

Synonyms

Cercobin WP 50% | Thiophanat | Topsin | Pelt (pesticide) | Allophanic acid,4'-o-phenylenebis[3-thio-, diethyl ester | diethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate | ethyl [2-({[(ethoxycarbonyl)amino]carbothioyl}amino)anilino]carbothi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cercobin WP 50% | Thiophanat | Topsin | Pelt (pesticide) | Allophanic acid, 4'-o-phenylenebis[3-thio-, diethyl ester | diethyl N, N'-[1, 2-phenylenebis(azanediylcarbonothioyl)]dicarbamate | ethyl [2-({[(ethoxycarbonyl)amino]carbothioyl}amino)anilino]carbothi

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528774068
• Canonical Smiles: CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
• IUPAC Name: ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
• InChIKey: YFNCATAIYKQPOO-UHFFFAOYSA-N
• INCHI: 1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
• Isomeric SMILES: CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
• WGK Germany: 2
• PubChem CID: 3032792
• Molecular Weight: 370.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Carbamate fungicides

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(non-human)

Plasmodium yoelii yoelii (73 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, benzene, xylene, soluble in cyclohexanone, dimethylformamide, etc.
• Melt Point(°C): 195°C
• Molecular Weight: 370.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.077 Da
• Monoisotopic Mass: 370.077 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 434.000
• 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. Yuze Xie, Mingwei Wang, Xi Chen, Shufen Wang, Dandan Han, Yehong Han, Hongyuan Yan.  (2019)  3-Aminophenol-glyoxylic acid resin for the determination of triazine herbicides in tomatoes.  ANALYTICA CHIMICA ACTA,      [PMID:30926030] [10.1016/j.aca.2019.01.062]