1-cyano-3-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methyl-guanidine - ≥97% , CAS No.59359-50-1

CAS: 59359-50-1 Cat. No.: C634182 Peso molecular: 268.34 PubChem CID: 162879

GRADE & PURITY ≥97%

Synonyms

1I301OP4HL | (N-METHYL-N'-CYANO-N''-(2-((5-HYDROXYMETHYLIMIDAZOL-4-YL)METHYLTHIO)ETHYL)GUANIDINE | UNII-1I301OP4HL | PS-18542 | Guanidine, N-cyano-N'-(2-(((5-(hydroxymethyl)-1H-imidazol-4-yl)methyl)thio)ethyl)-N''-methyl- | DTXSID80208103 | SCHEMBL1103629

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1I301OP4HL | (N-METHYL-N'-CYANO-N''-(2-((5-HYDROXYMETHYLIMIDAZOL-4-YL)METHYLTHIO)ETHYL)GUANIDINE | UNII-1I301OP4HL | PS-18542 | Guanidine, N-cyano-N'-(2-(((5-(hydroxymethyl)-1H-imidazol-4-yl)methyl)thio)ethyl)-N''-methyl- | DTXSID80208103 | SCHEMBL1103629

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN=C(NCCSCC1=C(N=CN1)CO)NC#N
• IUPAC Name: 1-cyano-3-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
• InChIKey: JSTWNRREBFKXNZ-UHFFFAOYSA-N
• INCHI: 1S/C10H16N6OS/c1-12-10(14-6-11)13-2-3-18-5-9-8(4-17)15-7-16-9/h7,17H,2-5H2,1H3,(H,15,16)(H2,12,13,14)
• Isómeros SMILES: CN=C(NCCSCC1=C(N=CN1)CO)NC#N
• CAS alternativo: 59359-50-1
• PubChem CID: 162879
• Términos de entrada MeSH: hydroxymethyl cimetidine
• Peso molecular: 268.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: Heteroaromatic compounds Guanidines Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Carboximidamides Azacyclic compounds Primary alcohols Organopnictogen compounds Imines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole - Heteroaromatic compound - Guanidine - Thioether - Carboximidamide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Dialkylthioether - Azacycle - Aromatic alcohol - Alcohol - Primary alcohol - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Imine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 268.340 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 268.111 Da
• Monoisotopic Mass: 268.111 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 315.000
• 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