(E)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C20H20N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H20N4O4S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2N2CCOCC2)=S)=O)c1)=O |
| InChI | InChI=1S/C20H20N4O4S/c25-19(9-4-15-2-1-3-18(14-15)24(26)27)22-20(29)21-16-5-7-17(8-6-16)23-10-12-28-13-11-23/h1-9,14H,10-13H2,(H2,21,22,25,29) |
| InChIK | BBWGDDCTFUEAMA-UHFFFAOYSA-N |
| TotalMolweight | 412.469 |
| Molweight | 412.469 |
| MonoisotopicMass | 412.120526 |
| CLogP | 2.0661 |
| CLogS | -4.606 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 318.41 |
| Relative PSA | 0.33897 |
| PolarSurfaceArea | 131.51 |
| Druglikeness | -4.1466 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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