Phenylthiohydantoin-isoleucine (contains PTH-alloisoleucine) - ≥97% , CAS No.5066-94-4

CAS: 5066-94-4 Cat. No.: P160267 Peso molecular: 248.34 PubChem CID: 3034584

GRADE & PURITY ≥97%

Synonyms

5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one | 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one | 5-(butan-2-yl)-3-phenyl-2-sulfanylideneimidazolidin-4-one | A828233 | EINECS 225-771-2 | 5-(Butan-2-yl)-3-phenyl-2-sulfanyl-3,5-dihydro-4H-i

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

5-(1-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one | 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one | 5-(butan-2-yl)-3-phenyl-2-sulfanylideneimidazolidin-4-one | A828233 | EINECS 225-771-2 | 5-(Butan-2-yl)-3-phenyl-2-sulfanyl-3, 5-dihydro-4H-i

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504762359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762359
• Sonrisas canónicas: CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2
• IUPAC Name: 5-butan-2-yl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• InChIKey: NMRFWXLNHGJLIU-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)
• Isómeros SMILES: CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2
• PubChem CID: 3034584
• Peso molecular: 248.34
• Reaxy-Rn: 214665

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: N-phenylthioureas Alpha amino acids and derivatives Imidazolidinones Thioureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - N-phenylthiourea - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Thiourea - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Rotación específica [α]: 24° (C=1,EtOH)
• Punto de fusión (°C): 178°C - 182°C
• Peso molecular: 248.350 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 248.098 Da
• Monoisotopic Mass: 248.098 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1