1，3-Diphenyl-2-thioxodihydropyrimidine-4，6(1H，5H)-dione - ≥97% , CAS No.35221-12-6

CAS: 35221-12-6 Cat. No.: D696256 Molecular Weight: 296.3 PubChem CID: 193722

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: ZFIMUSUHAOSEIE-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O2S/c19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12/h1-10H,11H2
• Isomeric SMILES: C1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 193722
• Molecular Weight: 296.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Thiobarbituric acid derivatives Diazinanes 1,3-dicarbonyl compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Thiobarbiturate - 1,3-diazinane - 1,3-dicarbonyl compound - Thiourea - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• 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: 296.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 296.062 Da
• Monoisotopic Mass: 296.062 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 402.000
• 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