4-Amino-3-ethyl-5-(4-morpholinylcarbonyl)-1,3-thiazole-2(3H)-thione , CAS No.3245131

CAS: 3245131 Cat. No.: A956508 Molecular Weight: 273.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C(=C(SC1=S)C(=O)N2CCOCC2)N
• IUPAC Name: (4-amino-3-ethyl-2-sulfanylidene-1,3-thiazol-5-yl)-morpholin-4-ylmethanone
• InChIKey: YPIWHELEPHBQIM-UHFFFAOYSA-N
• INCHI: 1S/C10H15N3O2S2/c1-2-13-8(11)7(17-10(13)16)9(14)12-3-5-15-6-4-12/h2-6,11H2,1H3
• Molecular Weight: 273.400

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: Morpholine carboxylic acids and derivatives
• Alternative Parents: Thiazolecarboxamides 2-heteroaryl carboxamides Aminothiazoles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - 1,3-thiazolamine - Azole - Tertiary carboxylic acid amide - Thiazole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Primary amine - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 273.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 273.061 Da
• Monoisotopic Mass: 273.061 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 378.000
• 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