2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide - ≥98% , CAS No.957060-78-5

CAS: 957060-78-5 Cat. No.: B188728 Peso molecular: 253.1 PubChem CID: 44119174

GRADE & PURITY ≥98%

Synonyms

957060-78-5|2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide|(4-(2-(Methylcarbamothioyl)hydrazinecarbonyl)phenyl)boronic acid|[4-[(methylcarbamothioylamino)carbamoyl]phenyl]boronic acid|4-(2-(METHYLCARBAMOTHIOYL)HYDRAZINECARBONYL)PHENYLBORONIC ACID|C9H1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

957060-78-5 | 2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide | (4-(2-(Methylcarbamothioyl)hydrazinecarbonyl)phenyl)boronic acid | [4-[(methylcarbamothioylamino)carbamoyl]phenyl]boronic acid | 4-(2-(METHYLCARBAMOTHIOYL)HYDRAZINECARBONYL)PHENYLBORONIC ACID | C9H1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C(=O)NNC(=S)NC)(O)O
• IUPAC Name: [4-[(methylcarbamothioylamino)carbamoyl]phenyl]boronic acid
• InChIKey: CLSXNKYLPSMHPY-UHFFFAOYSA-N
• INCHI: 1S/C9H12BN3O3S/c1-11-9(17)13-12-8(14)6-2-4-7(5-3-6)10(15)16/h2-5,15-16H,1H3,(H,12,14)(H2,11,13,17)
• Isómeros SMILES: B(C1=CC=C(C=C1)C(=O)NNC(=S)NC)(O)O
• PubChem CID: 44119174
• Peso molecular: 253.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Thiosemicarbazides Carboxylic acid hydrazides Boronic acids Organic metalloid salts Organosulfur compounds Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Thiosemicarbazide - Boronic acid derivative - Boronic acid - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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: 253.090 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.069 Da
• Monoisotopic Mass: 253.069 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 283.000
• 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

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