Netobimin - ≥95% , CAS No.88255-01-0

CAS: 88255-01-0 Cat. No.: N1071704 EC Number: 686-284-2 PubChem CID: 71449

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC
• IUPAC Name: 2-[[(methoxycarbonylamino)-(2-nitro-5-propylsulfanylanilino)methylidene]amino]ethanesulfonic acid
• InChIKey: WCBVUETZRWGIJQ-UHFFFAOYSA-N
• INCHI: 1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
• Isomeric SMILES: CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC
• Alternate CAS: 88255-01-0
• PubChem CID: 71449
• MeSH Entry Terms: N-methoxycarbonyl-N'-(2-nitro-5-propylphenylthio)-N''-(2-ethylsulfonic acid)guanidine;netobimin;Sch 32481;tobatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Sulfonyls Alkanesulfonic acids Organosulfonic acids Methylcarbamates Guanidines Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Carboximidamides Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Methylcarbamate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carbamic acid ester - Alkanesulfonic acid - Guanidine - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Thioether - Sulfenyl compound - Carboximidamide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 420.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 420.077 Da
• Monoisotopic Mass: 420.077 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 630.000
• 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