5-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
Basic information
- CAS
21326-30-7- Standard SMILES
O=Cc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1- InChIKey
OEBXMBVGMYVKMU-UHFFFAOYSA-N- Molecular formula
- C12H9ClN2O2S
- Average molar mass
- 280.73 g/mol
- Monoisotopic mass
- 280.0073264
Names & identifiers
- Preferred name
- 5-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
- IUPAC
- 5-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
Names & synonyms
NSC15375021326-30-7DTXSID60408669NSC-1537505-[(3-Chlorophenyl)methyl]-6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde
Database identifiers
- CAS
21326-30-7- PubChem CID
- 5136607
- DTXSID
DTXSID60408669
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 422
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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