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

CAS: 6336-50-1 Cat. No.: B651553 분자식: C₁₁H₁₀N₂OS 분자량: 218.28 EC 번호: 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

개요

Benzylthiouracil is an antihyperthyroid active pharmaceutical ingredient.

Specifications

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Benzylthiouracil is an active pharmaceutical ingredient against hyperthyroidism.

보관 조건

Store at 2-8°C

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥98%

제품 특성

• ALogP: 1.6

이름과 식별자

• Pubchem Sid: 528763563
• 정식 스마일: 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)
• 이성체 SMILES: C1=CC=C(C=C1)CC2=CC(=O)NC(=S)N2
• PubChem CID: 685814
• 분자량: 218.28

Taxonomic Classification

Taxonomy Tree

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

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

관련 대상(인간)

CYB5R3 Tbio NADH-cytochrome b5 reductase (93 Activities)

Discover Target: CYB5R3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 200 mg/mL (916.30 mM; Need ultrasonic and warming)
• 분자량: 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