[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
Basic information
- CAS
852556-66-2- Standard SMILES
COc1ccc(CNC(=O)CSC(=S)N2CCCC2)cc1- InChIKey
IVGHFMJKWCQUIJ-UHFFFAOYSA-N- Molecular formula
- C15H20N2O2S2
- Average molar mass
- 324.5 g/mol
- Monoisotopic mass
- 324.09662023
Names & identifiers
- Preferred name
- [2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
- IUPAC
- [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
Names & synonyms
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioateMLS002157975CHEMBL1365227DTXSID701325719HMS1731G19HMS3005A18AKOS017025517852556-66-2SMR001240454Z256059592-{[(4-Methoxyphenyl)methyl]amino}-2-oxoethyl pyrrolidine-1-carbodithioate
Database identifiers
- CAS
852556-66-2- PubChem CID
- 4843293
- DTXSID
DTXSID701325719- ChEMBL
CHEMBL1365227
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 352
Experimental & physicochemical properties
Solubility16.2 [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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