1，3-Dibutyl-2-thioxodihydropyrimidine-4，6(1H，5H)-dione - ≥95% , CAS No.54443-89-9

CAS: 54443-89-9 Cat. No.: D695499 Molecular Weight: 256.37 EC Number: 676-524-4 PubChem CID: 108592

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CCCCN1C(=O)CC(=O)N(C1=S)CCCC
• IUPAC Name: 1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: JNFBSDIDVPDZHB-UHFFFAOYSA-N
• INCHI: 1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h3-9H2,1-2H3
• Isomeric SMILES: CCCCN1C(=O)CC(=O)N(C1=S)CCCC
• PubChem CID: 108592
• Molecular Weight: 256.37

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: Diazinanes 1,3-dicarbonyl compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiobarbiturate - 1,3-diazinane - 1,3-dicarbonyl compound - Thiourea - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic 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: 256.370 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 256.125 Da
• Monoisotopic Mass: 256.125 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• 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