Sbb062267 , CAS No.21076-09-5

CAS: 21076-09-5 Cat. No.: S1322578 PubChem CID: 853583

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: CN(C(=S)NC1=CC=CC=C1)N
• IUPAC Name: 1-amino-1-methyl-3-phenylthiourea
• InChIKey: YZGLZXFPFUCNQE-UHFFFAOYSA-N
• INCHI: 1S/C8H11N3S/c1-11(9)8(12)10-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)
• 異性体SMILES: CN(C(=S)NC1=CC=CC=C1)N
• 代替CAS番号: 21076-09-5
• PubChem CID: 853583
• NSC番号: 231525

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiosemicarbazides Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thiosemicarbazide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

化学的性質と物理的性質

• 分子量: 181.260 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 181.067 Da
• Monoisotopic Mass: 181.067 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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