2-[(Z)-3-(4-bromophenyl)-3-thiomorpholin-4-ylprop-2-enylidene]propanedinitrile
Formula:C16H14N3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-3-(4-bromophenyl)-3-thiomorpholin-4-ylprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(Z)-3-(4-bromophenyl)-3-thiomorpholin-4-ylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C16H14N3BrS |
| Smiles | N#CC(C#N)=C/C=C(/c(cc1)ccc1Br)\N1CCSCC1 |
| InChI | InChI=1S/C16H14BrN3S/c17-15-4-2-14(3-5-15)16(6-1-13(11-18)12-19)20-7-9-21-10-8-20/h1-6H,7-10H2 |
| InChIK | XWOMZUKTBAMCJK-UHFFFAOYSA-N |
| TotalMolweight | 360.278 |
| Molweight | 360.278 |
| MonoisotopicMass | 359.009178 |
| CLogP | 3.1206 |
| CLogS | -4.006 |
| H Acceptors | 3 |
| TotalSurfaceArea | 254.06 |
| Relative PSA | 0.18956 |
| PolarSurfaceArea | 76.12 |
| Druglikeness | -7.1572 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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