Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
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Basic information
- CAS
404894-53-7- Standard SMILES
CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1- InChIKey
QXGOCYMVBVPZMO-UHFFFAOYSA-N- Molecular formula
- C17H17FN2O2S
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.09947712
Names & identifiers
- Preferred name
- Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
- IUPAC
- ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate
- English name
- ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
- Molecular formula
- C17H17FN2O2S
- Molecular weight
- 332.39
Names & synonyms
ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate404894-53-7ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoateETHYL 4-({[(4-FLUOROPHENYL)METHYL]CARBAMOTHIOYL}AMINO)BENZOATEMLS001179074CHEMBL1896598DTXSID001333587HMS2790E15STK036547AKOS002305392SMR000476479ST50723698
Show more names
Benzoic acid, 4-[[[[(4-fluorophenyl)methyl]amino]thioxomethyl]amino]-, ethyl ester
AB00110249-01ethyl 4-(3-(4-fluorobenzyl)thioureido)benzoateAJ-292/40706429ethyl 4-{[(4-fluorobenzyl)carbamothioyl]amino}benzoateethyl 4-[({[(4-fluorophenyl)methyl]amino}thioxomethyl)amino]benzoate
Database identifiers
- CAS
404894-53-7- PubChem CID
- 883571
- DTXSID
DTXSID001333587- ChEMBL
CHEMBL1896598
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 392
Experimental & physicochemical properties
Solubility2.2 [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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