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

CAS: 1450-85-7 Cat. No.: M158441 Formula: C₄H₄N₂S Molecular Weight: 112.15 Beilstein Registry Number: 107105 EC Number: 215-917-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

2(1H)-Pyrimidinethione|2-Thiopyrimidine|Pyrimidine-1-thiol|2-thioxopyrimidine|Pyrimidine-2-thiol|thiopyrimidine|1,2-dihydropyrimidine-2-thione|2-Pyrimidinethiol (9CI)|2-Pyrimidinethiol #|2-Pyrimidinethiol|pyrimidine-2-thione|2-Pyrimidinethione|1H-pyrimidine-2-thione|Pyrimidine-2(1H)-thione|MPY|2-Mercaptopyrimidine|2-mercapto-pyrimidine|mercaptopyrimidine|Pyrimidinethione

Storage

Room temperature

Shipped In

Normal

Overview

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

Synonyms

2(1H)-Pyrimidinethione | 2-Thiopyrimidine | Pyrimidine-1-thiol | 2-thioxopyrimidine | Pyrimidine-2-thiol | thiopyrimidine | 1,2-dihydropyrimidine-2-thione | 2-Pyrimidinethiol (9CI) | 2-Pyrimidinethiol # | 2-Pyrimidinethiol | pyrimidine-2-thione | 2-Pyrimidinethione | 1H-pyrimidine-2-thione | Pyrimidine-2(1H)-thione | MPY | 2-Mercaptopyrim Show more

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

488191961

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191961

Canonical Smiles

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)

Isomeric SMILES

C1=CNC(=S)N=C1

WGK Germany

3

Molecular Weight

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
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

J774.A1 (2436 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 230 °C
• Molecular Weight: 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

Frequently Asked Questions

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.