6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Basic information
- CAS
70638-53-8- Standard SMILES
Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1- InChIKey
KWPORPUTWFECTQ-UHFFFAOYSA-N- Molecular formula
- C12H9N3OS
- Average molar mass
- 243.29 g/mol
- Monoisotopic mass
- 243.04663309
Names & identifiers
- Preferred name
- 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
- IUPAC
- 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
- English name
- 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
- Molecular formula
- C12H9N3OS
- Molecular weight
- 243.28
Names & synonyms
6-(4-methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrileRefChem:539444110-012-970638-53-86-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile4-hydroxy-6-(4-methylphenyl)-2-sulfanylpyrimidine-5-carbonitrile4-oxo-2-thioxo-6-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrileOprea1_339264MLS000621597CHEMBL88453TQR957SCHEMBL16772567
Show more names
4-hydroxy-2-mercapto-6-(p-tolyl)pyrimidine-5-carbonitrile4-hydroxy-6-(4-methylphenyl)-2-thioxo-1,2-dihydro-5-pyrimidinecarbonitrile5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-6-(4-methylphenyl)-4-oxo-2-thioxo-6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
DTXSID701333683HMS2688F20SBB016446STK137264STK820990STL191446AKOS000270261AKOS000273675
Database identifiers
- CAS
70638-53-8- PubChem CID
- 715965
- DTXSID
DTXSID701333683- ChEMBL
CHEMBL88453- EC Number
- 110-012-9
- Nikkaji
- J1.416.661K
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 97 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 438
Experimental & physicochemical properties
Solubility30.8 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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