Ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
Basic information
- CAS
400828-85-5- Standard SMILES
CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1- InChIKey
LMPRWFAQGRTBJG-UHFFFAOYSA-N- Molecular formula
- C16H15N3O3S
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.08341252
Names & identifiers
- Preferred name
- Ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
- IUPAC
- ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
Names & synonyms
Ethyl 3-{[(pyridine-3-carbonyl)carbamothioyl]amino}benzoateZINC00377290ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate400828-85-5MLS001210450CHEMBL1508805DTXSID001329546HMS2815I063-[3-(Pyridine-3-carbonyl)-thioureido]-benzoic acid ethyl esterSTK843019AKOS000585825ethyl 3-(3-nicotinoylthioureido)benzoate
Show more names
SMR000518326SR-01000361573SR-01000361573-1ethyl 3-{[(pyridin-3-ylcarbonyl)carbamothioyl]amino}benzoate
Database identifiers
- CAS
400828-85-5- PubChem CID
- 845490
- DTXSID
DTXSID001329546- ChEMBL
CHEMBL1508805
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 444
Experimental & physicochemical properties
Solubility8.1 [ug/mL] (The mean of the results at pH 7.4)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…