1-(Pyridin-3-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione - ≥95% , CAS No.600654-15-7

CAS: 600654-15-7 Cat. No.: P953767 Molecular Weight: 221.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC(=S)N(C1=O)C2=CN=CC=C2
• IUPAC Name: 1-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: NYSWBRJPVVCZHB-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O2S/c13-7-4-8(14)12(9(15)11-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,11,13,15)
• Molecular Weight: 221.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Thiobarbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Thiobarbituric acid derivatives
• Alternative Parents: Pyridines and derivatives Diazinanes 1,3-dicarbonyl compounds Heteroaromatic compounds Thioureas Tertiary amines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiobarbiturate - 1,3-diazinane - Pyridine - 1,3-dicarbonyl compound - Heteroaromatic compound - Thiourea - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton.
• 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: 221.240 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 221.026 Da
• Monoisotopic Mass: 221.026 Da
• Topological Polar Surface Area: 94.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 318.000
• 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