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 Molecular Weight: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CN=C(NCCSCC1=C(N=CN1)CO)NC#N
• Alternate CAS: 59359-50-1
• PubChem CID: 162879
• MeSH Entry Terms: hydroxymethyl cimetidine
• Molecular Weight: 268.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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