Methyl 2-((4-morpholinylthioxomethyl)amino)benzoate
Basic information
- CAS
21282-67-7- Standard SMILES
COC(=O)c1ccccc1NC(=S)N1CCOCC1- InChIKey
GYPDAKCLDBDSFN-UHFFFAOYSA-N- Molecular formula
- C13H16N2O3S
- Average molar mass
- 280.34 g/mol
- Monoisotopic mass
- 280.08816355
Names & identifiers
- Preferred name
- Methyl 2-((4-morpholinylthioxomethyl)amino)benzoate
- IUPAC
- methyl 2-(morpholine-4-carbothioylamino)benzoate
Names & synonyms
21282-67-7Methyl 2-[(4-morpholinylthioxomethyl)amino]benzoateMethyl 2-((4-morpholinylthioxomethyl)amino)benzoateRefChem:353740methyl 2-[(4-morpholinylcarbonothioyl)amino]benzoatemethyl 2-(morpholine-4-carbothioylamino)benzoateMLS000974281CHEMBL1876119DTXSID301221842HMS2824A13AKOS024279604SMR000497875
Show more names
ST027951SR-01000271879Methyl 2-[(morpholine-4-carbothioyl)amino]benzoateSR-01000271879-1methyl 2-[(morpholin-4-ylthioxomethyl)amino]benzoate
Database identifiers
- CAS
21282-67-7- PubChem CID
- 726282
- DTXSID
DTXSID301221842- ChEMBL
CHEMBL1876119
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 332
Experimental & physicochemical properties
Solubility40.1 [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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