Cas no 14122-38-4 ({(2-chlorophenyl)methylsulfanyl}methanimidamide)

{(2-chlorophenyl)methylsulfanyl}methanimidamide structure
14122-38-4 structure
Product Name:{(2-chlorophenyl)methylsulfanyl}methanimidamide
CAS No:14122-38-4
MF:C8H9ClN2S
MW:200.688459157944
CID:1303371
PubChem ID:199162
Update Time:2025-07-17

{(2-chlorophenyl)methylsulfanyl}methanimidamide Chemical and Physical Properties

Names and Identifiers

    • Carbamimidothioic acid, (2-chlorophenyl)methyl ester
    • {(2-chlorophenyl)methylsulfanyl}methanimidamide
    • (2-chlorophenyl)methyl carbamimidothioate
    • 2-Chlorobenzyl Carbamimidothioate
    • SCHEMBL13007579
    • NCGC00247188-01
    • BDBM50325537
    • Q27181096
    • carbamimidothioic acid, (2-chlorophenyl)methyl ester, hydrochloride
    • {[(2-chlorophenyl)methyl]sulfanyl}methanimidamide
    • 14122-38-4
    • ALBB-023120
    • cid_199161
    • S-(2-Chlorobenzyl)isothiourea hydrochloride
    • CHEMBL1224310
    • CHEMBL1229095
    • EN300-1249439
    • AKOS003333450
    • carbamimidothioic acid (2-chlorophenyl)methyl ester
    • Maybridge1_006947
    • 2-chlorobenzyl imidothiocarbamate
    • PD188239
    • V2BL3DVA7L
    • CHEBI:103897
    • Inchi: 1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
    • InChI Key: SFKYKNIIEFCNBX-UHFFFAOYSA-N
    • SMILES: ClC1C=CC=CC=1CSC(=N)N

Computed Properties

  • Exact Mass: 200.01767
  • Monoisotopic Mass: 200.0174972g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 163
  • 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
  • XLogP3: 2.2
  • Topological Polar Surface Area: 75.2?2

Experimental Properties

  • PSA: 49.87

{(2-chlorophenyl)methylsulfanyl}methanimidamide Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-1249439-0.05g
{[(2-chlorophenyl)methyl]sulfanyl}methanimidamide
14122-38-4
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$550.0 2023-06-08
Enamine
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Ambeed
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Additional information on {(2-chlorophenyl)methylsulfanyl}methanimidamide

Comprehensive Analysis of {(2-chlorophenyl)methylsulfanyl}methanimidamide (CAS No. 14122-38-4): Properties, Applications, and Industry Insights

The compound {(2-chlorophenyl)methylsulfanyl}methanimidamide (CAS No. 14122-38-4) is a specialized organic molecule featuring a unique combination of a chlorophenyl group and a methanimidamide moiety linked via a methylsulfanyl bridge. Its structural complexity makes it a subject of interest in pharmaceutical research, agrochemical development, and material science. The presence of the 2-chlorophenyl ring enhances its reactivity, while the methanimidamide group contributes to its potential as a building block for nitrogen-containing derivatives.

Recent trends in AI-driven drug discovery and green chemistry have amplified the relevance of compounds like 14122-38-4. Researchers are increasingly exploring its role in catalysis and bioactive molecule synthesis, addressing common search queries such as "sulfur-containing compounds in medicinal chemistry" and "chlorophenyl derivatives applications". The compound's lipophilicity, influenced by the methylsulfanyl group, is particularly valuable for optimizing drug permeability—a hot topic in pharmacokinetic studies.

From an industrial perspective, {(2-chlorophenyl)methylsulfanyl}methanimidamide is gaining attention for its potential in crop protection formulations. Its structural motifs align with the growing demand for low-residue agrochemicals, a frequently searched term in sustainable agriculture circles. Analytical techniques like HPLC-MS and NMR spectroscopy are critical for characterizing this compound, as evidenced by rising searches for "CAS 14122-38-4 characterization methods" in academic databases.

Environmental considerations are paramount when discussing chlorinated compounds. While 14122-38-4 isn't classified as hazardous under major regulatory frameworks, its biodegradation pathways are actively studied—a reflection of the industry's focus on benign-by-design chemicals. This aligns with popular queries about "eco-friendly sulfur chemistry" and "persistence of chlorophenyl compounds" in environmental science forums.

The synthesis of {(2-chlorophenyl)methylsulfanyl}methanimidamide typically involves nucleophilic substitution reactions between 2-chlorobenzyl mercaptan and cyanamide derivatives, a process frequently optimized via microwave-assisted synthesis—a technique dominating recent process chemistry literature. Patent analyses reveal its utility in heterocyclic compound production, particularly for triazine and thiazole scaffolds sought after in oncological research.

Quality control of CAS 14122-38-4 requires stringent monitoring of isomeric purity, given the sensitivity of the methanimidamide group to tautomerization. This technical nuance responds to frequent industry questions about "batch-to-batch consistency in specialty chemicals". Storage recommendations emphasize protection from UV degradation, with anhydrous conditions preferred to preserve the methylsulfanyl functionality—details often searched by chemical procurement specialists.

Emerging applications in electronic materials are being explored, leveraging the compound's conjugated system for organic semiconductors. This intersects with booming interest in "sulfur-based conductive polymers", as seen in materials science search trends. Meanwhile, computational chemistry studies utilizing DFT calculations predict its potential as a ligand precursor in transition metal catalysis—addressing another high-traffic research area.

In regulatory contexts, {(2-chlorophenyl)methylsulfanyl}methanimidamide falls under REACH compliance requirements for low-volume chemicals, generating frequent queries about "CAS 14122-38-4 SDS documentation". Its logP value (estimated at 2.1-2.5) makes it a case study for QSAR modeling tutorials, particularly in ADMET prediction workshops that dominate contemporary cheminformatics education.

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