CID 6743881
Basic information
- CAS
663945-43-5- Standard SMILES
CCOc1ccc(N2C(=O)C(=CNC3CC3)C(=O)NC2=S)cc1- InChIKey
GTFVGJWDQDCNQC-UHFFFAOYSA-N- Molecular formula
- C16H17N3O3S
- Average molar mass
- 331.4 g/mol
Names & identifiers
- Preferred name
- CID 6743881
- IUPAC
- 5-[(cyclopropylamino)methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 5-[(cyclopropylamino)methylene]-1-(4-ethoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C16H17N3O3S
- Molecular weight
- 331.39
Names & synonyms
5-[(cyclopropylamino)methylene]-1-(4-ethoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione4,6(1H,5H)-Pyrimidinedione, 5-[(cyclopropylamino)methylene]-1-(4-ethoxyphenyl)dihydro-2-thioxo-
Database identifiers
- CAS
663945-43-5
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 537
Physicochemical properties
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 6.73 · 6.73±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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