2-Hydroxy-1-naphthaldehyde thiosemicarbazone - ≥98% , CAS No.7410-40-4

CAS: 7410-40-4 Cat. No.: H1009517 Molecular Weight: 245.300 EC Number: 141-516-7

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=C2/C=N/NC(=S)N)O
• IUPAC Name: [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
• InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
• INCHI: 1S/C12H11N3OS/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+
• Molecular Weight: 245.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Thiosemicarbazones Organosulfur compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Thiosemicarbazone - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring 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: 245.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.062 Da
• Monoisotopic Mass: 245.062 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1