N-cycloheptyl-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide - ≥95% , CAS No.750621-52-4

CAS: 750621-52-4 Cat. No.: N1059592 PubChem CID: 2340496

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCCC(CC1)NC(=O)CSC2=NCCN2
• IUPAC Name: N-cycloheptyl-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide
• InChIKey: MINNXTQGIRDHAI-UHFFFAOYSA-N
• INCHI: 1S/C12H21N3OS/c16-11(9-17-12-13-7-8-14-12)15-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14)(H,15,16)
• Isómeros SMILES: C1CCCC(CC1)NC(=O)CSC2=NCCN2
• PubChem CID: 2340496

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolines
      • Subclass Imidazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolines
• Subclass: Imidazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolines
• Alternative Parents: Secondary carboxylic acid amides Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-imidazoline - Carboxamide group - Isothiourea - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboximidamide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.
• 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: 255.380 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.141 Da
• Monoisotopic Mass: 255.141 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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