5-[(3-Methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione , CAS No.677068

CAS: 677068 Cat. No.: M1254315 Molecular Weight: 262.29

Storage

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Specifications

Storage

Room temperature

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Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C=C2C(=O)NC(=S)NC2=O
• IUPAC Name: 5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: UAKHOCOZKWNMAR-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O3S/c1-17-8-4-2-3-7(5-8)6-9-10(15)13-12(18)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,18)
• Molecular Weight: 262.29

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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Diazinanes Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiobarbiturate - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Thiourea - Carboxylic acid derivative - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - 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: 262.290 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 262.041 Da
• Monoisotopic Mass: 262.041 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 398.000
• 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