(E)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C21H23N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C21H23N4O4S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc2ccc(C[NH+]3CCOCC3)cc2)=S)=O)c1)=O |
| InChI | InChI=1S/C21H22N4O4S/c26-20(9-6-16-2-1-3-19(14-16)25(27)28)23-21(30)22-18-7-4-17(5-8-18)15-24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H2,22,23,26,30)/p+1 |
| InChIK | JDZIERLOPXSINW-UHFFFAOYSA-O |
| TotalMolweight | 427.504 |
| Molweight | 427.504 |
| MonoisotopicMass | 427.144001 |
| CLogP | 1.1941 |
| CLogS | -4.084 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 346.21 |
| Relative PSA | 0.3523 |
| PolarSurfaceArea | 132.71 |
| Druglikeness | -7.2886 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
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