Benzylthiouracil - ≥98% , CAS No.6336-50-1

CAS: 6336-50-1 Cat. No.: B651553 分子式: C₁₁H₁₀N₂OS 分子量: 218.28 EC番号: 228-717-6 PubChem CID: 685814

GRADE & PURITY ≥98%

Synonyms

Benzylthiouracil | 6-Benzyl-2-thiouracil | Basdene | bentiuracil | PZ35LUM333 | NSC-39511 | NSC6508 | NSC-6508 | 6-benzyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one | 6-benzyl-2-mercaptopyrimidin-4(3H)-one | 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

Benzylthiouracil is an antihyperthyroid active pharmaceutical ingredient.

Specifications

同義語

Benzylthiouracil | 6-Benzyl-2-thiouracil | Basdene | bentiuracil | PZ35LUM333 | NSC-39511 | NSC6508 | NSC-6508 | 6-benzyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one | 6-benzyl-2-mercaptopyrimidin-4(3H)-one | 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one

仕様と純度

≥98%

生化学的・生理学的メカニズム

Benzylthiouracil is an active pharmaceutical ingredient against hyperthyroidism.

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

• ALogP: 1.6

名前と識別子

• パブケム・シド: 528763563
• カノニカル・スマイル: C1=CC=C(C=C1)CC2=CC(=O)NC(=S)N2
• IUPAC Name: 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: PNXBXCRWXNESOV-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
• 異性体SMILES: C1=CC=C(C=C1)CC2=CC(=O)NC(=S)N2
• PubChem CID: 685814
• 分子量: 218.28

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: Pyrimidones
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines Hydropyrimidines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 200 mg/mL (916.30 mM; Need ultrasonic and warming)
• 分子量: 218.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.051 Da
• Monoisotopic Mass: 218.051 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 306.000
• 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