Basic information
- CAS
40939-84-2- Standard SMILES
CN1CCN(c2ccc(S(=O)(=O)c3ccc(N4CCN(C)CC4)c(N=C=S)c3)cc2N=C=S)CC1- InChIKey
QLFXBKLIKIPDPU-UHFFFAOYSA-N- Molecular formula
- C24H28N6O2S3
- Average molar mass
- 528.7 g/mol
- Monoisotopic mass
- 528.14358768
Names & identifiers
- Preferred name
- 1,1'-[Sulfonylbis(2-isothiocyanatobenzene-4,1-diyl)]bis(4-methylpiperazine)
- IUPAC
- 1-[2-isothiocyanato-4-[3-isothiocyanato-4-(4-methylpiperazin-1-yl)phenyl]sulfonylphenyl]-4-methylpiperazine
Names & synonyms
40939-84-21,1'-[sulfonylbis(2-isothiocyanatobenzene-4,1-diyl)]bis(4-methylpiperazine)NSC144038DTXSID10301530NSC-1440381,1'-[Sulfonylbis(2-isothiocyanato-4,1-phenylene)]bis(4-methylpiperazine)
Database identifiers
- CAS
40939-84-2- PubChem CID
- 286186
- DTXSID
DTXSID10301530
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 846
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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