Phenylthiohydantoin-(Nε-phenylthiocarbamyl)-lysine - ≥98%(HPLC)(T) , CAS No.29635-94-7

CAS: 29635-94-7 Cat. No.: P160436 Peso molecular: 398.54 Número EC: 689-598-8 PubChem CID: 1550115

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

PTH-( epsilon -phenylthiocarbamyl)lysine | 1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea | 3-{4-[(4S)-5-OXO-1-PHENYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]BUTYL}-1-PHENYLTHIOUREA | AKOS037647433 | Phenylthiohydantoin-(Nepsi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PTH-( epsilon -phenylthiocarbamyl)lysine | 1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea | 3-{4-[(4S)-5-OXO-1-PHENYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]BUTYL}-1-PHENYLTHIOUREA | AKOS037647433 | Phenylthiohydantoin-(Nepsi

Especificaciones y pureza

≥98%(HPLC)(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)(T)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)NC(=S)NCCCCC2C(=O)N(C(=S)N2)C3=CC=CC=C3
• IUPAC Name: 1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea
• InChIKey: BUPYRERCBPFRFM-KRWDZBQOSA-N
• INCHI: 1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)/t17-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)NC(=S)NCCCC[C@H]2C(=O)N(C(=S)N2)C3=CC=CC=C3
• PubChem CID: 1550115
• Peso molecular: 398.54
• Reaxy-Rn: 351492

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 Organopnictogen 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 - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - 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

• Punto de fusión (°C): 165 °C
• Peso molecular: 398.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 398.124 Da
• Monoisotopic Mass: 398.124 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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