Basic information
- CAS
135812-55-4- Standard SMILES
Cc1ccccc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1- InChIKey
MYORQHPXQLIRPW-UHFFFAOYSA-N- Molecular formula
- C18H18ClNO2S
- Average molar mass
- 347.9 g/mol
- Monoisotopic mass
- 347.0746777
Names & identifiers
- Preferred name
- Benzoic acid, 2-chloro-5-(((2-methylphenyl)thioxomethyl)amino)-, 1-methylethyl ester
- IUPAC
- propan-2-yl 2-chloro-5-[(2-methylbenzenecarbothioyl)amino]benzoate
Names & synonyms
135812-55-4Benzoic acid, 2-chloro-5-(((2-methylphenyl)thioxomethyl)amino)-, 1-methylethyl esterBenzoic acid, 2-chloro-5-[[(2-methylphenyl)thioxomethyl]amino]-, 1-methylethyl esterDTXSID20159549isopropyl 2-chloro-5-[(2-methylbenzenecarbothioyl)amino]benzoatePropan-2-yl 2-chloro-5-[(2-methylbenzene-1-carbothioyl)amino]benzoate
Database identifiers
- CAS
135812-55-4- PubChem CID
- 3000968
- DTXSID
DTXSID20159549
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 429
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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