Basic information
- CAS
309942-79-8- Standard SMILES
S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1- InChIKey
WLAWXHSANCALTR-UHFFFAOYSA-N- Molecular formula
- C11H12Cl2N2S
- Average molar mass
- 275.2 g/mol
- Monoisotopic mass
- 274.009825
Names & identifiers
- Preferred name
- N-(3,4-dichlorophenyl)pyrrolidine-1-carbothioamide
- IUPAC
- N-(3,4-dichlorophenyl)pyrrolidine-1-carbothioamide
Names & synonyms
N-(3,4-dichlorophenyl)pyrrolidine-1-carbothioamide309942-79-8MLS001200979CHEMBL1520478DTXSID101333592HMS2858K24STK130215AKOS002114563SMR000564353SR-01000575347SR-01000575347-1
Database identifiers
- CAS
309942-79-8- PubChem CID
- 773293
- DTXSID
DTXSID101333592- ChEMBL
CHEMBL1520478
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 47.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 256
Experimental & physicochemical properties
Solubility3.3 [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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