Ethyl 2-[(allylamino)carbonothioyl]hydrazinecarboxylate - ≥95% , CAS No.263015-55-0

CAS: 263015-55-0 Cat. No.: E1022629 PubChem CID: 2743861

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)NNC(=S)NCC=C
• IUPAC Name: ethyl N-(prop-2-enylcarbamothioylamino)carbamate
• InChIKey: VEIZAKNSGRBCOK-UHFFFAOYSA-N
• INCHI: 1S/C7H13N3O2S/c1-3-5-8-6(13)9-10-7(11)12-4-2/h3H,1,4-5H2,2H3,(H,10,11)(H2,8,9,13)
• Isomeric SMILES: CCOC(=O)NNC(=S)NCC=C
• PubChem CID: 2743861

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hydrazinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hydrazinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrazinecarboxylic acid esters
• Alternative Parents: Thiosemicarbazides Organic carbonic acids and derivatives Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrazinecarboxylic acid ester - Thiosemicarbazide - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrazinecarboxylic acid esters. These are ester derivatives of hydrazinecarboxylic acids.
• External Descriptors: Not available

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: 203.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 203.073 Da
• Monoisotopic Mass: 203.073 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 196.000
• 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