Thiosemicarbazide Hydrochloride - ≥98%(T) , CAS No.4346-94-5

CAS: 4346-94-5 Cat. No.: T162219 Molecular Weight: 127.59 EC Number: 678-497-4 PubChem CID: 3037943

GRADE & PURITY ≥98%(T)

Synonyms

T0222 | Semicarbazide, thio-, monohydrochloride | AKOS016367754 | aminothiourea hydrochloride | NSC191943 | NSC-191943 | aminothiourea;hydrochloride | E72548 | SB85940 | hydrazine carbothioamide hydrochloride | Thiosemicarbazide HCl | LEHOGBUBQSGCOK-UHFFF

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

T0222 | Semicarbazide, thio-, monohydrochloride | AKOS016367754 | aminothiourea hydrochloride | NSC191943 | NSC-191943 | aminothiourea;hydrochloride | E72548 | SB85940 | hydrazine carbothioamide hydrochloride | Thiosemicarbazide HCl | LEHOGBUBQSGCOK-UHFFF

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488194227
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194227
• Canonical Smiles: C(=S)(N)NN.Cl
• IUPAC Name: aminothiourea;hydrochloride
• InChIKey: LEHOGBUBQSGCOK-UHFFFAOYSA-N
• INCHI: 1S/CH5N3S.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H
• Isomeric SMILES: C(=S)(N)NN.Cl
• RTECS: VT4300000
• PubChem CID: 3037943
• Molecular Weight: 127.59
• Reaxy-Rn: 3678808

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiosemicarbazides
• Alternative Parents: Organosulfur compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiosemicarbazide - Hydrocarbon derivative - Hydrochloride - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiosemicarbazides. These are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl 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

• Solubility: Soluble in water
• Melt Point(°C): 171 °C(dec.)
• Molecular Weight: 127.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.997 Da
• Monoisotopic Mass: 126.997 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 42.200
• 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: 2

XLogP3

References

1. Zhiyun Peng, Jinfeng Zhang, Min He, Guangcheng Wang.  (2024)  Inhibitory activity and mechanism of thiosemicarbazide derivatives on tyrosinase and their anti-browning activity in fresh apple juice.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39284471] [10.1016/j.ijbiomac.2024.135631]