Phenylthiohydantoin-tyrosine - ≥98%(HPLC) , CAS No.4332-95-0

CAS: 4332-95-0 Cat. No.: P160408 Molecular Weight: 298.36 PubChem CID: 2872399

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-(4-Hydroxybenzyl)-3-phenyl-2-thiohydantoin | PTH-tyrosine

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(4-Hydroxybenzyl)-3-phenyl-2-thiohydantoin | PTH-tyrosine

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194108
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194108
• Canonical Smiles: C1=CC=C(C=C1)N2C(=O)C(NC2=S)CC3=CC=C(C=C3)O
• IUPAC Name: 5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• InChIKey: LCFDDJINTNHAEQ-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O2S/c19-13-8-6-11(7-9-13)10-14-15(20)18(16(21)17-14)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,17,21)
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=O)C(NC2=S)CC3=CC=C(C=C3)O
• RTECS: NJ0730000
• PubChem CID: 2872399
• Molecular Weight: 298.36
• Reaxy-Rn: 284197

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: N-phenylthioureas Alpha amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Imidazolidinones Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - N-phenylthiourea - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Thiourea - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl 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

Associated Targets(Human)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 221 °C
• Molecular Weight: 298.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.078 Da
• Monoisotopic Mass: 298.078 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 401.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1