1-(2-Methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione - ≥95% , CAS No.330839-22-0

CAS: 330839-22-0 Cat. No.: M1030069 Peso molecular: 250.280

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1N2C(=O)CC(=O)NC2=S
• IUPAC Name: 1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: WFBFJACLEUTVGF-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O3S/c1-16-8-5-3-2-4-7(8)13-10(15)6-9(14)12-11(13)17/h2-5H,6H2,1H3,(H,12,14,17)
• Peso molecular: 250.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Thiobarbituric acid derivatives Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 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 - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1,3-diazinane - 1,3-dicarbonyl compound - Thiourea - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 250.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.041 Da
• Monoisotopic Mass: 250.041 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 359.000
• 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