(3,4-Dimethoxyphenyl)thiourea - ≥95% , CAS No.65069-52-5

CAS: 65069-52-5 Cat. No.: D1348005 Peso molecular: 212.27 Número EC: 667-634-3

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=C(C=C(C=C1)NC(=S)N)OC
• IUPAC Name: (3,4-dimethoxyphenyl)thiourea
• InChIKey: VMKQIIHXIOEFLH-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2S/c1-12-7-4-3-6(11-9(10)14)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11,14)
• Peso molecular: 212.27

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: Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Alkyl aryl ethers Thioureas Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Dimethoxybenzene - O-dimethoxybenzene - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Thiourea - Ether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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: 212.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.062 Da
• Monoisotopic Mass: 212.062 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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