4-(3-methoxypropyl)-3-thiosemicarbazide - Reagent grade , CAS No.71058-32-7

CAS: 71058-32-7 Cat. No.: M479385 Peso molecular: 163.24 Número EC: 674-118-1

GRADE & PURITY Reagent Grade

Synonyms

Hydrazinecarbothioamide,N-(3-methoxypropyl)- | 4-(3-Methoxypropyl)-3-thiosemicarbazide | 4-(3-methoxypropyl)thiosemicarbazide | Z56886499 | 3-amino-1-(3-methoxypropyl)thiourea | 1-amino-3-(3-methoxypropyl)thiourea | 4-(3-methoxypropyl)-3-thiosemicarbazide

Storage

Room temperature

Specifications

Sinónimos

Hydrazinecarbothioamide, N-(3-methoxypropyl)- | 4-(3-Methoxypropyl)-3-thiosemicarbazide | 4-(3-methoxypropyl)thiosemicarbazide | Z56886499 | 3-amino-1-(3-methoxypropyl)thiourea | 1-amino-3-(3-methoxypropyl)thiourea | 4-(3-methoxypropyl)-3-thiosemicarbazide

Especificaciones y pureza

Reagent grade

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: COCCCNC(=S)NN
• IUPAC Name: 1-amino-3-(3-methoxypropyl)thiourea
• InChIKey: FNQQONLDFCKUTC-UHFFFAOYSA-N
• INCHI: 1S/C5H13N3OS/c1-9-4-2-3-7-5(10)8-6/h2-4,6H2,1H3,(H2,7,8,10)
• Isómeros SMILES: COCCCNC(=S)NN
• Peso molecular: 163.24
• Reaxy-Rn: 4790872
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4790872&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Hydrazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiosemicarbazides
• Alternative Parents: Dialkyl ethers Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiosemicarbazide - Ether - Dialkyl ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiosemicarbazides. These are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl 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

Propiedades químicas y físicas

• Punto de fusión (°C): 37-40°
• Peso molecular: 163.240 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 163.078 Da
• Monoisotopic Mass: 163.078 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 98.900
• 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