(2,4-Diméthylphényl)thiourée - ≥95% , CAS No.16738-20-8

CAS: 16738-20-8 Cat. No.: D181965 Formule: C₉H₁₂N₂S Poids moléculaire: 180.3 Numéro CE: 674-237-9

GRADE & PURITY ≥95%

Synonyms

FT-0610184 | MS-11542 | (2,4-dimethylphenyl)thiourea | 2,4-dimethyl-phenyl thiourea | EN300-28852 | 2-12-00-00609 (Beilstein Handbook Reference) | Thiourea, N-(2,4-dimethylphenyl)- | MFCD00041164 | BRN 2639862 | 2,4-Dimethylphenylthiourea | DTXSID70168282

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

FT-0610184 | MS-11542 | (2,4-dimethylphenyl)thiourea | 2,4-dimethyl-phenyl thiourea | EN300-28852 | 2-12-00-00609 (Beilstein Handbook Reference) | Thiourea, N-(2,4-dimethylphenyl)- | MFCD00041164 | BRN 2639862 | 2,4-Dimethylphenylthiourea | DTXSID70168282

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC1=CC(=C(C=C1)NC(=S)N)C
• IUPAC Name: (2,4-dimethylphenyl)thiourea
• InChIKey: KAGLPYRXTCQWHU-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
• Isomères SMILES: CC1=CC(=C(C=C1)NC(=S)N)C
• Poids moléculaire: 180.3
• Reaxy-Rn: 2639862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2639862&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: m-Xylenes Thioureas Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - M-xylene - Xylene - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 180.270 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.072 Da
• Monoisotopic Mass: 180.072 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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