2-Mercaptopyrimidine - ≥98%(HPLC) , CAS No.1450-85-7

CAS: 1450-85-7 Cat. No.: M158441 分子式: C₄H₄N₂S 分子量: 112.15 Beilstein Registry Number: 107105 EC番号: 215-917-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

MFCD00006073 | NSC193522 | NSC-193522 | CHEBI:53576 | 2(1H)-Pyrimidinethione | 2-Thiopyrimidine | Pyrimidine-1-thiol | 2-thioxopyrimidine | BBL025630 | T72Z5M7P5T | Epitope ID:120364 | Pyrimidine-2-thiol | thiopyrimidine | Q27124108 | AKOS000119746 | STL3

Storage

Room temperature

Shipped In

Normal

概要

2-Pyrimidinethiol has been used to study the highly selective palladium catalyzed kinetic resolutions of the racemic cyclic allylic carbonates and racemic acyclic allylic carbonates[1]. It has also been used to study the photodegradation of 2-pyrimidinethiol in aerated aqueous solution using zinc oxide.

Specifications

同義語

MFCD00006073 | NSC193522 | NSC-193522 | CHEBI:53576 | 2(1H)-Pyrimidinethione | 2-Thiopyrimidine | Pyrimidine-1-thiol | 2-thioxopyrimidine | BBL025630 | T72Z5M7P5T | Epitope ID:120364 | Pyrimidine-2-thiol | thiopyrimidine | Q27124108 | AKOS000119746 | STL3

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 488191961
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488191961
• カノニカル・スマイル: C1=CNC(=S)N=C1
• IUPAC Name: 1H-pyrimidine-2-thione
• InChIKey: HBCQSNAFLVXVAY-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
• 異性体SMILES: C1=CNC(=S)N=C1
• WGKドイツ: 3
• 分子量: 112.15
• Beilstein: 107105
• Reaxy-Rn: 107105
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107105&ln=

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: Pyrimidinethiones
• Alternative Parents: 2-Thiopyrimidines Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrimidinethiones. These are compounds containing a pyrimidine ring that bears a thioketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: pyrimidines - aryl thiol

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

関連ターゲット（人間）

PRKAA2 Tchem AMP-activated protein kinase, alpha-2 subunit (1328 Activities)

Discover Target: PRKAA2

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

関連ターゲット（非人間）

J774.A1 (2436 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 230 °C
• 分子量: 112.160 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.01 Da
• Monoisotopic Mass: 112.01 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 137.000
• 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

参考文献

1. Bingyan Han, Yajun Chen, Qingdong Liu, Yuncong Gao, Jiao Wang, Haiyan Liu, Gaohong He.  (2024)  H2O rapidly constructs hydrogen bond networks to reinforce AIE of copper clusters: Fluorescence discoloration and enhanced behavior for alcohol content detection and latent fingerprints recognition.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.128211]

2. Li Yingying, Tang Xingyue, Li Boyang, Luo Yani, Wang Yijing, Wang Xiaolian.  (2025)  NiMOF-FeOOH/NF composites for highly efficient oxygen evolution reaction.  APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING,  131  (5): (1-11).  [PMID:] [10.1007/s00339-025-08498-8]

3. Jinping Tang, Fuqiang Qian, Yuhai Wang, Chunxu Wang, Yuan Chai, Dewen Kong, Jin Wang.  (2026)  Engineering the PS@MXene@Ag composite for ultrasensitive SERS-based detection of organic pollutant.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2026.118933]

よくある質問

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1450-85-7, the molecular formula is C4H4N2S, and the molecular weight is 112.15 g/mol. InChIKey HBCQSNAFLVXVAY-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.