Barbituric acid, 1-(p-chlorophenyl)-2-thio- - ≥95% , CAS No.28921-30-4

CAS: 28921-30-4 Cat. No.: B1326009 Molecular Weight: 254.69

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: JAGXXLFWASGHBY-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
• Molecular Weight: 254.69

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 Chlorobenzenes Diazinanes Aryl chlorides 1,3-dicarbonyl compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Thiobarbiturate - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3-diazinane - 1,3-dicarbonyl compound - Thiourea - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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: 254.690 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 253.992 Da
• Monoisotopic Mass: 253.992 Da
• Topological Polar Surface Area: 81.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 340.000
• 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