5-Benzyl-6-methylthiouracil
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Basic information
- CAS
36361-79-2- Standard SMILES
Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1- InChIKey
DNEXCHUDIUXJAZ-UHFFFAOYSA-N- Molecular formula
- C12H12N2OS
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.06703418
Names & identifiers
- Preferred name
- 5-Benzyl-6-methylthiouracil
- IUPAC
- 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
- English name
- 5-BENZYL-2-MERCAPTO-6-METHYL-PYRIMIDIN-4-OL
- Molecular formula
- C12H12N2OS
- Molecular weight
- 232.3
Names & synonyms
36361-79-25-benzyl-2-mercapto-6-methylpyrimidin-4-ol5-Benzyl-6-methylthiouracil5-benzyl-6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one5-benzyl-6-methyl-2-sulfanylpyrimidin-4-olNS-030505-benzyl-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one5-Benzyl-6-methyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-oneMFCD02349306SMR000024519Maybridge4_003163
Show more names
5-BENZYL-2-MERCAPTO-6-METHYL-PYRIMIDIN-4-OL4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-5-(phenylmethyl)-2-thioxo-
ChemDiv3_002497Oprea1_834128MLS000089901SCHEMBL1888814CHEMBL1710797CCG-955DTXSID20189886DNEXCHUDIUXJAZ-UHFFFAOYSA-N
Database identifiers
- CAS
36361-79-2- PubChem CID
- 697326
- DTXSID
DTXSID20189886- ChEMBL
CHEMBL1710797
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 257 · 257-258 °C
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 7.91 · 7.91±0.25(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
19 records
Compound notes
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