Iodothiouracil - ≥95% , CAS No.5984-97-4

CAS: 5984-97-4 Cat. No.: I1360705 分子式: C₄H₃IN₂OS 分子量: 254.05 PubChem CID: 3032445

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=C(C(=O)NC(=S)N1)I
• IUPAC Name: 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: MYUHSNVSHMCUMD-UHFFFAOYSA-N
• INCHI: 1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• 異性体SMILES: C1=C(C(=O)NC(=S)N1)I
• PubChem CID: 3032445
• 分子量: 254.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Aryl iodides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organoiodides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Halopyrimidine - Thiopyrimidine - Pyrimidone - Pyrimidinethione - Aryl halide - Aryl iodide - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 254.050 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 253.901 Da
• Monoisotopic Mass: 253.901 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 201.000
• 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