Methallibure , CAS No.926-93-2

CAS: 926-93-2 Cat. No.: M1066177 분자식: C₇H₁₄N₄S₂ 분자량: 218.34 EC 번호: 213-146-7 PubChem CID: 3003791

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: 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)
• 이성체 SMILES: CC(C=C)NC(=S)NNC(=S)NC
• PubChem CID: 3003791
• 분자량: 218.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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