Thiodicarb - analytical standard, ≥99% , CAS No.59669-26-0

CAS: 59669-26-0 Cat. No.: T109984 Fórmula: C₁₀H₁₈N₄O₄S₃ Peso molecular: 354.47 Número EC: 261-848-7 PubChem CID: 9601227

GRADE & PURITY Analytical standard, ≥99%

Synonyms

AS-74993 | NCGC00163872-01 | (1-methylsulfanylethylideneamino) N-methyl-N-[methyl-(1-methylsulfanylethylidene | THIODICARB | (E)-[1-(methylsulfanyl)ethylidene]amino N-methyl-N-{[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]sulfanyl}carbamate |

Storage

Protected from light,Desiccated,Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-74993 | NCGC00163872-01 | (1-methylsulfanylethylideneamino) N-methyl-N-[methyl-(1-methylsulfanylethylidene | THIODICARB | (E)-[1-(methylsulfanyl)ethylidene]amino N-methyl-N-{[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]sulfanyl}carbamate |

Especificaciones y pureza

analytical standard, ≥99%

Condiciones de almacenamiento de almacenamiento

Protected from light,Desiccated,Room temperature

Enviado en

Normal

Grado

Patrón analítico

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC
• IUPAC Name: methyl (1E)-N-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
• InChIKey: XDOTVMNBCQVZKG-MKICQXMISA-N
• INCHI: 1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+
• Isómeros SMILES: C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC
• WGK Alemania: 3
• RTECS: KJ4301050
• PubChem CID: 9601227
• Número ONU: 2757
• Grupo de embalaje: I
• Peso molecular: 354.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic carbonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic carbonic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic carbonic acids and derivatives
• Alternative Parents: Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Punto de fusión (°C): 168-172°C
• Peso molecular: 354.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 354.049 Da
• Monoisotopic Mass: 354.049 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 393.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Referencias

1. Cheshari Emily C., Ren Xiaohui, Li Xin.  (2021)  Core–shell Ag-dual template molecularly imprinted composite for detection of carbamate pesticide residues.  CHEMICAL PAPERS,  75  (7): (3679-3693).  [PMID:] [10.1007/s11696-021-01594-y]

2. Linfeng Chen, Xike Tian, Yong Li, Liqiang Lu, Yulun Nie, Yanxin Wang.  (2020)  Broad-spectrum pesticide screening by multiple cholinesterases and thiocholine sensors assembled high-throughput optical array system.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:33254811] [10.1016/j.jhazmat.2020.123830]

3. Zhangchi Xiao, Yong Li, Yulun Nie, Liqiang Lu, Chao Yang.  (2025)  A Cu2+-triggered turn-on fluorescence non-enzymatic probe based on covalent organic framework for the detection of methyl parathion.  ANALYTICA CHIMICA ACTA,      [PMID:40021329] [10.1016/j.aca.2025.343775]