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

CAS: 6336-50-1 Cat. No.: B651553 Formule: C₁₁H₁₀N₂OS Poids moléculaire: 218.28 Numéro CE: 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

Vue d’ensemble

Benzylthiouracil is an antihyperthyroid active pharmaceutical ingredient.

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Benzylthiouracil is an active pharmaceutical ingredient against hyperthyroidism.

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

• ALogP: 1.6

Noms et identifiants

• Pubchem Sid: 528763563
• Sourires canoniques: 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)
• Isomères SMILES: C1=CC=C(C=C1)CC2=CC(=O)NC(=S)N2
• PubChem CID: 685814
• Poids moléculaire: 218.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 200 mg/mL (916.30 mM; Need ultrasonic and warming)
• Poids moléculaire: 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