5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
Basic information
- CAS
60045-64-9- Standard SMILES
O=C1NC(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1- InChIKey
GJWLCESUIOEATR-UHFFFAOYSA-N- Molecular formula
- C11H7N3O4S
- Average molar mass
- 277.26 g/mol
- Monoisotopic mass
- 277.01572689
Names & identifiers
- Preferred name
- 5-(3-Nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
- IUPAC
- 5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Names & synonyms
5-(3-nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1h,5h)-dioneCHEMBL40804360045-64-9NSC89382NCIOpen2_005684DTXSID90975470BDBM50375184NSC-89382AKOS001047743ST50183386SR-01000212833SR-01000212833-1
Show more names
4,6-Dihydroxy-5-[(3-nitrophenyl)methylidene]pyrimidine-2(5H)-thione5-[(3-nitrophenyl)methylene]-2-thioxo-1,3-dihydropyrimidine-4,6-dione
Database identifiers
- CAS
60045-64-9- PubChem CID
- 732234
- DTXSID
DTXSID90975470- ChEMBL
CHEMBL408043- Nikkaji
- J2.253.304E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 461
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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