1-(2,4,5-Trichlorophenyl)-2-thiourea - ≥97% , CAS No.90617-76-8

CAS: 90617-76-8 Cat. No.: T1363049 Formula: C₇H₅Cl₃N₂S Peso molecolare: 255.55 Numero EC: 673-664-8 PubChem CID: 2760689

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=S)N

IUPAC Name

(2,4,5-trichlorophenyl)thiourea

InChIKey

MEDSQLVNGCCGMI-UHFFFAOYSA-N

INCHI

1S/C7H5Cl3N2S/c8-3-1-5(10)6(2-4(3)9)12-7(11)13/h1-2H,(H3,11,12,13)

Isomeri SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=S)N

PubChem CID

2760689

Peso molecolare

255.55

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: Chlorobenzenes Aryl chlorides Thioureas Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 178-180°
• Peso molecolare: 255.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 253.924 Da
• Monoisotopic Mass: 253.924 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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