Phenylthiohydantoic acid - ≥95% , CAS No.2215-20-5

CAS: 2215-20-5 Cat. No.: P1352864 Formula: C₉H₁₀N₂O₂S Peso molecolare: 210.25 Numero EC: 218-676-2 PubChem CID: 3000722

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)NC(=S)NCC(=O)O
• IUPAC Name: 2-(phenylcarbamothioylamino)acetic acid
• InChIKey: UWTLARNSDZXILM-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)
• Isomeri SMILES: C1=CC=C(C=C1)NC(=S)NCC(=O)O
• PubChem CID: 3000722
• Peso molecolare: 210.25

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: Alpha amino acids and derivatives Thioureas Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Alpha-amino acid or derivatives - Thiourea - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Peso molecolare: 210.260 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 210.046 Da
• Monoisotopic Mass: 210.046 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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