(4-Acetylpiperazin-1-yl)ethanethioamide - ≥97% , CAS No.1016799-62-4

CAS: 1016799-62-4 Cat. No.: A1310093 Peso molecular: 201.28 Número EC: 987-538-8 PubChem CID: 24705741

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)N1CCN(CC1)CC(=S)N
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)ethanethioamide
• InChIKey: DYHQKCDHXMBJJV-UHFFFAOYSA-N
• INCHI: 1S/C8H15N3OS/c1-7(12)11-4-2-10(3-5-11)6-8(9)13/h2-6H2,1H3,(H2,9,13)
• Isómeros SMILES: CC(=O)N1CCN(CC1)CC(=S)N
• PubChem CID: 24705741
• Peso molecular: 201.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpiperazines
• Alternative Parents: Thioamides Tertiary carboxylic acid amides Acetamides Trialkylamines Amino acids and derivatives Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpiperazine - Tertiary carboxylic acid amide - Thioamide - Acetamide - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Thiocarboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Thiocarbonyl group - Amine - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl 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

• Peso molecular: 201.290 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.094 Da
• Monoisotopic Mass: 201.094 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 211.000
• 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