Cas no 51707-40-5 (N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide)

N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide is a thiourea derivative featuring a fluorinated aromatic substituent, offering unique reactivity and structural properties for synthetic applications. The presence of both fluorine and methyl groups on the phenyl ring enhances its electronic and steric characteristics, making it a valuable intermediate in medicinal chemistry and agrochemical research. The hydrazinecarbothioamide moiety provides versatile functionalization potential, enabling its use in the synthesis of heterocycles, coordination complexes, or as a ligand in catalytic systems. Its well-defined structure and stability under controlled conditions ensure reproducibility in experimental workflows. This compound is particularly useful for researchers exploring structure-activity relationships in drug discovery or developing novel sulfur-containing scaffolds.
N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide structure
51707-40-5 structure
Product Name:N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide
CAS No:51707-40-5
MF:C8H10FN3S
MW:199.24850320816
MDL:MFCD00125816
CID:381946
PubChem ID:4645046
Update Time:2025-10-21

N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide Chemical and Physical Properties

Names and Identifiers

    • Hydrazinecarbothioamide,N-(3-fluoro-4-methylphenyl)-
    • 1-amino-3-(3-fluoro-4-methylphenyl)thiourea
    • [(3-fluoro-4-methylphenyl)amino]hydrazinomethane-1-thione
    • AC1NENEX
    • MolPort-005-236-327
    • NSC129256
    • SBB071907
    • ST4148487
    • STK665939
    • LS-07969
    • SB86532
    • DTXSID70405200
    • A912983
    • 51707-40-5
    • AKOS005536238
    • BCA70740
    • N-(3-fluoro-4-methylphenyl)hydrazinecarbothioamide
    • NSC-129256
    • 4-(3-Fluoro-4-methylphenyl)thiosemicarbazide
    • 3-AMINO-1-(3-FLUORO-4-METHYLPHENYL)THIOUREA
    • MFCD00125816
    • N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide
    • MDL: MFCD00125816
    • Inchi: 1S/C8H10FN3S/c1-5-2-3-6(4-7(5)9)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
    • InChI Key: RDKOCVCYGTUKLT-UHFFFAOYSA-N
    • SMILES: S=C(NN)NC1C=CC(C)=C(C=1)F

Computed Properties

  • Exact Mass: 199.0581
  • Monoisotopic Mass: 199.058
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 188
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 82.2A^2
  • XLogP3: 1.2

Experimental Properties

  • Density: 1.356
  • Boiling Point: 294.8°Cat760mmHg
  • Flash Point: 132.1°C
  • Refractive Index: 1.673
  • PSA: 50.08
  • LogP: 2.45840

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Additional information on N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide

N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide (CAS No: 51707-40-5)

The compound N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide (CAS No: 51707-40-5) is a highly specialized organic compound with significant applications in various fields of chemistry and materials science. This compound is characterized by its unique structure, which combines a hydrazinecarbothioamide functional group with a fluorinated aromatic ring. The presence of the fluorine atom at the meta position and a methyl group at the para position of the phenyl ring imparts distinct electronic and steric properties to the molecule, making it a valuable component in numerous chemical reactions and industrial processes.

Recent advancements in synthetic chemistry have enabled the precise synthesis of N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide, allowing for better control over its purity and stability. Researchers have explored its potential as a versatile building block in the construction of complex organic molecules, particularly in the pharmaceutical and agrochemical industries. Its ability to participate in various nucleophilic and electrophilic reactions has made it an indispensable reagent in modern organic synthesis.

One of the most notable applications of this compound is in the development of novel heterocyclic compounds, which are widely used as bioactive agents. Studies have demonstrated that N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide can facilitate the formation of diverse heterocycles, including pyridines, pyrimidines, and indoles, through efficient cyclization reactions. These heterocyclic compounds exhibit promising biological activities, such as anti-inflammatory, antioxidant, and anticancer properties, making them valuable candidates for drug discovery.

In addition to its role in organic synthesis, this compound has also been investigated for its potential in materials science. Its ability to form stable coordination complexes with transition metals has led to its use in catalytic processes. For instance, recent research has highlighted its effectiveness as a ligand in palladium-catalyzed cross-coupling reactions, which are critical in the synthesis of advanced materials and functional polymers.

The electronic properties of N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide have been extensively studied using computational chemistry techniques. These studies have revealed that the fluorine atom at the meta position significantly influences the molecule's electron distribution, enhancing its reactivity towards electrophilic substitution reactions. Furthermore, the methyl group at the para position contributes to steric hindrance, which can be exploited to control regioselectivity in various chemical transformations.

From an environmental standpoint, researchers have also examined the biodegradation and toxicity profiles of this compound. Preliminary findings suggest that it exhibits low toxicity towards aquatic organisms under controlled conditions. However, further studies are required to fully understand its environmental impact and ensure its safe use in industrial applications.

In conclusion, N-(3-Fluoro-4-methylphenyl)hydrazinecarbothioamide (CAS No: 51707-40-5) is a multifaceted compound with vast potential across diverse scientific domains. Its unique structure, reactivity, and versatility make it an invaluable tool for chemists and material scientists alike. As ongoing research continues to uncover new applications and improve synthetic methodologies, this compound is poised to play an even more significant role in advancing modern chemistry.

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