(E)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C21H19N4O4F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C21H19N4O4F3S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc(C(F)(F)F)cc2)c2N2CCOCC2)=S)=O)c1)=O |
| InChI | InChI=1S/C21H19F3N4O4S/c22-21(23,24)15-5-6-18(27-8-10-32-11-9-27)17(13-15)25-20(33)26-19(29)7-4-14-2-1-3-16(12-14)28(30)31/h1-7,12-13H,8-11H2,(H2,25,26,29,33) |
| InChIK | XOXBSHLHUGXKIX-UHFFFAOYSA-N |
| TotalMolweight | 480.466 |
| Molweight | 480.466 |
| MonoisotopicMass | 480.10791 |
| CLogP | 2.9144 |
| CLogS | -5.384 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 347.87 |
| Relative PSA | 0.31026 |
| PolarSurfaceArea | 131.51 |
| Druglikeness | -11.337 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off