Ethyl (morpholin-4-ylcarbonothioyl)carbamate , CAS No.40398-28-5

CAS: 40398-28-5 Cat. No.: E1048260 PubChem CID: 2824559

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)NC(=S)N1CCOCC1
• IUPAC Name: ethyl N-(morpholine-4-carbothioyl)carbamate
• InChIKey: GJSLGIVNGKJHRG-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O3S/c1-2-13-8(11)9-7(14)10-3-5-12-6-4-10/h2-6H2,1H3,(H,9,11,14)
• Isomeric SMILES: CCOC(=O)NC(=S)N1CCOCC1
• PubChem CID: 2824559

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Carbamate esters Thioureas Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Carbamic acid ester - Carbonic acid derivative - Thiourea - Oxacycle - Azacycle - Ether - Dialkyl ether - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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: 218.280 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.073 Da
• Monoisotopic Mass: 218.073 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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