133039-82-4

Basic information

• Product Name: 4-Pyrimidinethiol (9CI)
• Synonyms: 4-Pyrimidinethiol (9CI);4-Pyridiminethiol;4-iMino-3,4-dihydropyridine-2-thiol
• CAS NO: 133039-82-4
• Molecular Formula: C4H4N2S
• Molecular Weight: 112.15296
• Product Categories: PYRIMIDINE
• Mol File: 133039-82-4.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 191.3 °C at 760 mmHg
• Flash Point: 69.5 °C
• Appearance: /
• Density: 1.3 g/cm³
• Vapor Pressure: 0.519mmHg at 25°C
• Refractive Index: 1.662
• PKA: 0.60±0.48(Predicted)
• CAS DataBase Reference: 4-Pyrimidinethiol (9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: 4-Pyrimidinethiol (9CI)(133039-82-4)
• EPA Substance Registry System: 4-Pyrimidinethiol (9CI)(133039-82-4)

Safety Data

• Hazardous Substances Data: 133039-82-4(Hazardous Substances Data)

Usage

General Description

4-Pyrimidinethiol (9CI) is a chemical compound that belongs to the pyrimidine class of molecules. It is an organosulfur compound with the chemical formula C4H4N2S. 4-Pyrimidinethiol is a white crystalline substance that is primarily used as a building block in the synthesis of pharmaceuticals, agrochemicals, and photoinitiators for polymerization reactions. It has also been studied for its potential applications in materials science and as a corrosion inhibitor. The compound's unique structure and properties make it a versatile and valuable chemical in various industrial and scientific fields.

InChI:InChI=1/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)

Upstream product

• 51953-17-4 Pyrimidin-4-ol 
• 1450-86-8 4(3H)-pyrimidinethione 

Downstream Products

• 71208-64-5 4-(N-oxidopyridyl-3-methyl)thiopyrimidine 

Relevant articles and documents

Theoretical and Infrared Matrix Isolation Study of 4(3H)-Pyrimidinethione and 3(2H)-Pyridazinethione. Tautomerism and Phototautomerism

IR spectra of 4(3H)-pyrimidinethione and 3(2H)-pyridazinethione isolated in argon and nitrogen matrices are reported.The thiol and thione tautomeric forms of 4(3H)-pyrimidinethione were found in matrices in relative concentrations ca. 5:1.IR spectra of gaseous sample showed that the ratio of tautomers in matrices corresponds to the gas-phase tautomeric equilibrium.Only the thione form of 3(2H)-pyridazinethione was observed in matrices.UV-vis irradiation of the matrices caused the conversion ot the thione forms of the studied molecules into the thiol forms.The IR spectra of the thione and thiol tautomers were predicted theoretically a t SCF/3-21G* level, and a comparison ot the predicted and experimentally observed spectra enabled an assignment of most of the observed bands.

Heterocyclic compounds

Compounds of formula (I): STR1 wherein R1, R2 and R3 are independently hydrogen, alkyl, alkenyl, alkynyl, cycloalkyl, alkylcycloalkyl, halogen, haloalkyl, alkoxy, alkenoxy, alkoxyalkyl, haloalkoxy, alkylthio, cyano, nitro, amino, NR5 R6, hydroxy, acylamino, --CO2 R4, --O(CH2)m CO2 R4, phenyl, phenoxy, benzyl or benzyloxy, the phenyl group or phenyl moiety of the benzyl group being optionally substituted in the ring; or R2 and R3 when taken together form a 5- or 6-membered ring; m is 1 or 2; R4 and R6 are hydrogen or C1-4 alkyl; R5 is C1-4 alkyl; n is 0, 1 or 2; are useful as nematicides.