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

CAS: 5066-94-4 Cat. No.: P160267 Molecular Weight: 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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762359
• Canonical Smiles: 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)
• Isomeric SMILES: CCC(C)C1C(=O)N(C(=S)N1)C2=CC=CC=C2
• PubChem CID: 3034584
• Molecular Weight: 248.34
• Reaxy-Rn: 214665

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 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
• 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

Chemical and Physical Properties

• Specific Rotation[α]: 24° (C=1,EtOH)
• Melt Point(°C): 178°C - 182°C
• Molecular Weight: 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