N-Piperidinylthiosalicylamide , CAS No.2032-48-6

CAS: 2032-48-6 Cat. No.: N1004896 Molecular Weight: 221.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=S)C2=CC=CC=C2O
• IUPAC Name: (2-hydroxyphenyl)-piperidin-1-ylmethanethione
• InChIKey: FDEJXMBAYGPUFC-UHFFFAOYSA-N
• INCHI: 1S/C12H15NOS/c14-11-7-3-2-6-10(11)12(15)13-8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-9H2
• Molecular Weight: 221.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Piperidines Benzene and substituted derivatives Thioamides Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Piperidine - Thioamide - Azacycle - Organoheterocyclic compound - Thiocarboxylic acid amide - Organic nitrogen compound - Thiocarbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

• Molecular Weight: 221.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 221.087 Da
• Monoisotopic Mass: 221.087 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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