Ethyl 4-(3-benzoylthioureido)benzoate
Basic information
- CAS
69165-46-4- Standard SMILES
CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1- InChIKey
UGLKNRLHRREZKD-UHFFFAOYSA-N- Molecular formula
- C17H16N2O3S
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.08816355
Overview
See also: Ethyl 4-(3-benzoyl-2-thioureido)-benzoate (annotation moved to).
Names & identifiers
- Preferred name
- Ethyl 4-(3-benzoylthioureido)benzoate
- IUPAC
- ethyl 4-(benzoylcarbamothioylamino)benzoate
- English name
- Benzoic acid,4-[[(benzoylamino)thioxomethyl]amino]-, ethyl ester
- Molecular formula
- C17H16N2O3S
- Molecular weight
- 328.39
Names & synonyms
69165-46-4Ethyl 4-(3-benzoylthioureido)benzoateethyl 4-{[(benzoylamino)carbothioyl]amino}benzoateethyl 4-(benzoylcarbamothioylamino)benzoateethyl 4-[(benzoylcarbamothioyl)amino]benzoateNSC176376Maybridge1_006890SCHEMBL14096379HMS561B04DTXSID50351751BDBM110164NSC833701
Show more names
ETHYL 4-(3-BENZOYL-2-THIOUREIDO)-BENZOATEEthyl 4-[[(benzoylamino)thioxomethyl]amino]benzoateethyl 4-{[(benzoylamino)carbonothioyl]amino}benzoateethyl 4-{[(phenylcarbonyl)carbamothioyl]amino}benzoateBenzoic acid,4-[[(benzoylamino)thioxomethyl]amino]-, ethyl ester
STK045261AKOS000492657NSC-176376NSC-833701ST040150DS-007175CS-0366302Ethyl 4-(3-benzoylthioureido) benzoate (1a)
Database identifiers
- CAS
69165-46-4- PubChem CID
- 708478
- DTXSID
DTXSID50351751
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- pka
- 8.57 · 8.57±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H302-H410
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P391-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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