Methallibure , CAS No.926-93-2

CAS: 926-93-2 Cat. No.: M1066177 Formula: C₇H₁₄N₄S₂ Molecular Weight: 218.34 EC Number: 213-146-7 PubChem CID: 3003791

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C=C)NC(=S)NNC(=S)NC
• IUPAC Name: 1-but-3-en-2-yl-3-(methylcarbamothioylamino)thiourea
• InChIKey: CGFFKDRVHZIQHL-UHFFFAOYSA-N
• INCHI: 1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)
• Isomeric SMILES: CC(C=C)NC(=S)NNC(=S)NC
• PubChem CID: 3003791
• Molecular Weight: 218.34

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: Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiosemicarbazide - Organopnictogen compound - Hydrocarbon derivative - Organosulfur 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

• Molecular Weight: 218.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.066 Da
• Monoisotopic Mass: 218.066 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1