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

CAS: 71058-32-7 Cat. No.: M479385 Molecular Weight: 163.24 EC Number: 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

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

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: COCCCNC(=S)NN
• Molecular Weight: 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
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives

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

Chemical and Physical Properties

• Melt Point(°C): 37-40°
• Molecular Weight: 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