Basic information
- CAS
714927-30-7- Standard SMILES
CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1- InChIKey
JNCYVQMJFZNWNC-UHFFFAOYSA-N- Molecular formula
- C16H17N3O3S
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.09906259
Names & identifiers
- Preferred name
- (4-Methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
- IUPAC
- (4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
Names & synonyms
(4-methylpiperazin-1-yl)[5-(3-nitrophenyl)furan-2-yl]methanethione(4-methylpiperazin-1-yl)(5-(3-nitrophenyl)furan-2-yl)methanethione(4-methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione714927-30-7MLS000762458CHEMBL1350621DTXSID401333541HMS2787K13STL053931AKOS005706503SMR000438002(4-Methyl-piperazin-1-yl)-[5-(3-nitro-phenyl)-furan-2-yl]-methanethione
Database identifiers
- CAS
714927-30-7- PubChem CID
- 931663
- DTXSID
DTXSID401333541- ChEMBL
CHEMBL1350621
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 97.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
Solubility43.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…