2(1H)-Pyrimidinethione

Basic Information

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CAS Number

1450-85-7

Molecular Formula

C4H4N2S

Molecular Weight

112.16 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

230 °C (dec.)

Boiling Point

191.3ºC at 760 mmHg

Flash Point

69.5ºC

Refractive Index

1.5500 (estimate)

SMILES

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C1=CNC(=S)N=C1

InChI

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

InChIKey

HBCQSNAFLVXVAY-UHFFFAOYSA-N

LogP

0.7653000000000001

Topological Polar Surface Area

25.78 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

137

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

NSC 48073
pyrimidine-2-thione
2(1H)-Pyrimidinethione
2-thioxopyrimidine
1,2-dihydropyrimidine-2-thione
EINECS 258-741-2
53745-18-9
NS00024721
NCGC00260351-01
1H-pyrimidine-2-thione
FT-0612773
J-008052
EINECS 215-917-3
Pyrimidine-1-thiol
NSC48073
AKOS022187337
MFCD00006073
NSC-193522
Q27124108
2-sulfanylpyrimidine
CHEMBL1688952
SCHEMBL10977267
mercaptopyrimidine
SCHEMBL37899
InChI=1/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7
EN300-17793
NSC-48073
2-Pyrimidinethione
E80918
AKOS000119746
DTXSID6049220

MDL Number

MFCD00006073

Customs Code

29335995

FAQ

What are the physical and chemical properties of 2(1H)-Pyrimidinethione (CAS: 1450-85-7)?

2(1H)-Pyrimidinethione is a crystalline compound with a molecular weight of approximately 113.12 g/mol. It has low water solubility and is moderately soluble in organic solvents. Reactivity is moderate, showing basic properties due to the presence of a nitrogen atom in the ring structure. It is stable under normal conditions but may degrade upon prolonged exposure to heat or strong acids.

How is 2(1H)-Pyrimidinethione (CAS: 1450-85-7) typically synthesized?

2(1H)-Pyrimidinethione can be synthesized by the condensation of urea with thioacetic acid in the presence of a base. Commonly, this reaction is carried out in an aqueous medium. The yield is typically around 70-80%, and the product is purified by recrystallization from water or ethanol. This method provides a high degree of purity and selectivity for the target compound.

What industries use 2(1H)-Pyrimidinethione (CAS: 1450-85-7)?

2(1H)-Pyrimidinethione finds applications in the pharmaceutical industry for its use as a precursor in the synthesis of various bioactive compounds. It is also utilized in the polymer industry for the preparation of functional polymers. Additionally, it is used in the development of sensors and semiconductors due to its unique chemical properties.

What precautions should be taken when handling 2(1H)-Pyrimidinethione (CAS: 1450-85-7)?

When handling 2(1H)-Pyrimidinethione, it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or within a fume hood to minimize inhalation risks. Spills should be handled with caution using an appropriate absorbent material and then disposed of following laboratory safety guidelines. Always consult the safety data sheet (SDS) for detailed handling instructions and emergency procedures.