4-ethoxy-N-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzamide
Basic information
- CAS
309741-04-6- Standard SMILES
CCOc1ccc(C(=O)NN2C(=S)NC(C)(C)C=C2C)cc1- InChIKey
HNHCOEPXGLVSQY-UHFFFAOYSA-N- Molecular formula
- C16H21N3O2S
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.13544809
Names & identifiers
- Preferred name
- 4-ethoxy-N-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzamide
- IUPAC
- 4-ethoxy-N-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzamide
Names & synonyms
4-Ethoxy-N-(4,4,6-trimethyl-2-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)benzamide4-ethoxy-N-(4,4,6-trimethyl-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)benzamide4-ethoxy-N-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzamide309741-04-6MLS001012197CHEMBL1613295HNHCOEPXGLVSQY-UHFFFAOYSA-NDTXSID701330922HMS2797B07STK795430STL150434AKOS001742938
Show more names
AKOS005750104SMR000425258ST037295AG-205/14142019SR-01000530158SR-01000530158-14-ethoxy-N-(4,4,6-trimethyl-2-sulfanylpyrimidin-1(4H)-yl)benzamide(4-ethoxyphenyl)-N-(4,4,6-trimethyl-2-thioxo(1,3,4-trihydropyrimidinyl))carbox amide
Database identifiers
- CAS
309741-04-6- PubChem CID
- 723087
- DTXSID
DTXSID701330922- ChEMBL
CHEMBL1613295
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 85.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 468
Experimental & physicochemical properties
Solubility7.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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