Amidinothiourea - ≥98% , CAS No.2114-02-5

CAS: 2114-02-5 Cat. No.: A111256 Fórmula: C₂H₆N₄S Peso molecular: 118.16 Número CE: 218-308-0

GRAU & PUREZA ≥98%

Synonyms

2-Imino-4-thiobiuret, 99% | Amidinothiourea | EN300-34314 | guanyl isothiourea | (diaminomethylidene)thiourea | 1-(diaminomethylene)thiourea | EINECS 218-308-0 | E75731 | BBL008942 | diaminomethylidenethiourea | N-Amidinothiourea | N-amidino-thiourea | 1-

Storage

Room temperature

Shipped In

Normal

Visão geral

Application

2-Imino-4-thiobiuret is used in the design and synthesis of guanylthiourea derivatives which are potential inhibitors of plasmodium falciparum dihydrofolate reductase enzyme. 2-Imino-4-thiobiuret is also used as a reagent in recyclization reactions of N-arylmaleimides with polynucleophilic compounds.

Especificações

Sinónimos

2-Imino-4-thiobiuret, 99% | Amidinothiourea | EN300-34314 | guanyl isothiourea | (diaminomethylidene)thiourea | 1-(diaminomethylene)thiourea | EINECS 218-308-0 | E75731 | BBL008942 | diaminomethylidenethiourea | N-Amidinothiourea | N-amidino-thiourea | 1-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488192282

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192282

Sorrisos canónicos

C(=NC(=S)N)(N)N

IUPAC Name

diaminomethylidenethiourea

InChIKey

OKGXJRGLYVRVNE-UHFFFAOYSA-N

INCHI

1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)

SMILES isoméricas

C(=NC(=S)N)(N)N

WGK Alemanha

3

RTECS

YR8250000

Peso molecular

118.16

Reaxy-Rn

3587727

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3587727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Guanidines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Guanidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Guanidines
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organosulfur compounds Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Imine - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
• 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

Propriedades químicas e físicas

• Solubilidade: Soluble in water (70g/L).
• Ponto de fusão (°C): 160-164°C
• Peso molecular: 118.160 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 118.031 Da
• Monoisotopic Mass: 118.031 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 102.000
• 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: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2114-02-5, the molecular formula is C2H6N4S, and the molecular weight is 118.16 g/mol. InChIKey OKGXJRGLYVRVNE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.