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

CAS: 1450-85-7 Cat. No.: M158441 Molecular Weight: 112.15 Beilstein Registry Number: 107105 EC Number: 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

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

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

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

References

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]