Basic information
- CAS
431883-60-2- Standard SMILES
O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1- InChIKey
WEHNRMHVYWGLFV-UHFFFAOYSA-N- Molecular formula
- C12H13ClN2OS
- Average molar mass
- 268.76 g/mol
- Monoisotopic mass
- 268.0437119
Names & identifiers
- Preferred name
- 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
- IUPAC
- 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
Names & synonyms
4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide431883-60-2MLS001083002SCHEMBL2153023CHEMBL1881108DTXSID201333557HMS2983I23STK864256AKOS001402627UPCMLD0ENAT5880732:001SMR000664806ST50159991
Show more names
AB00115228-014-chloro-N-(pyrrolidin-1-ylcarbonothioyl)benzamideSR-01000240800N'-(4-Chlorobenzoyl)-N-(pyrrolidin-1-yl)thioureaSR-01000240800-1Z56061969(4-chlorophenyl)-N-(pyrrolidinylthioxomethyl)carboxamide
Database identifiers
- CAS
431883-60-2- PubChem CID
- 797459
- DTXSID
DTXSID201333557- ChEMBL
CHEMBL1881108
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 297
Experimental & physicochemical properties
Solubility35.4 [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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