4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
Formula:C24H26N6O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is a drug-like molecule.
| MolName | 4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide |
| MolecularFormula | C24H26N6O2S2 |
| Smiles | O=S(c(cc1)ccc1NC(N1CCN(C/C=C/c2ccccc2)CC1)=S)(Nc1ncccn1)=O |
| InChI | InChI=1S/C24H26N6O2S2/c31-34(32,28-23-25-13-5-14-26-23)22-11-9-21(10-12-22)27-24(33)30-18-16-29(17-19-30)15-4-8-20-6-2-1-3-7-20/h1-14H,15-19H2,(H,27,33)(H,25,26,28) |
| InChIK | UKWKRZCGJFCYGL-UHFFFAOYSA-N |
| TotalMolweight | 494.642 |
| Molweight | 494.642 |
| MonoisotopicMass | 494.155864 |
| CLogP | 3.1186 |
| CLogS | -3.868 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 376.91 |
| Relative PSA | 0.28797 |
| PolarSurfaceArea | 130.93 |
| Druglikeness | 7.074 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.67647 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide | 2 - 4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off