2-[[4-bromo-2-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
Formula:C24H22N3O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[[4-bromo-2-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[4-bromo-2-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C24H22N3O2BrS |
| Smiles | N#Cc1c(COc(cc2)c(/C=C(\C(N3C4CCCCC4)=O)/NC3=S)cc2Br)cccc1 |
| InChI | InChI=1S/C24H22BrN3O2S/c25-19-10-11-22(30-15-17-7-5-4-6-16(17)14-26)18(12-19)13-21-23(29)28(24(31)27-21)20-8-2-1-3-9-20/h4-7,10-13,20H,1-3,8-9,15H2,(H,27,31) |
| InChIK | WQBQMPWTQRHFBH-UHFFFAOYSA-N |
| TotalMolweight | 496.428 |
| Molweight | 496.428 |
| MonoisotopicMass | 495.061608 |
| CLogP | 4.9463 |
| CLogS | -6.98 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 348.35 |
| Relative PSA | 0.22853 |
| PolarSurfaceArea | 97.45 |
| Druglikeness | -8.3549 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[4-bromo-2-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-bromo-2-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
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