(E)-3-phenyl-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]prop-2-enamide
Formula:C18H15N4O3Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C18H15N4O3Cl3S |
| Smiles | [O-][N+](c1cccc(NC(NC(C(Cl)(Cl)Cl)NC(/C=C/c2ccccc2)=O)=S)c1)=O |
| InChI | InChI=1S/C18H15Cl3N4O3S/c19-18(20,21)16(23-15(26)10-9-12-5-2-1-3-6-12)24-17(29)22-13-7-4-8-14(11-13)25(27)28/h1-11,16H,(H,23,26)(H2,22,24,29)/t16-/m0/s1 |
| InChIK | DLLUOMIEHDZEAL-INIZCTEOSA-N |
| TotalMolweight | 473.767 |
| Molweight | 473.767 |
| MonoisotopicMass | 471.993042 |
| CLogP | 3.4939 |
| CLogS | -5.81 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 337.2 |
| Relative PSA | 0.31388 |
| PolarSurfaceArea | 131.07 |
| Druglikeness | -5.087 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; methanediamine; thio-amide/urea |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]prop-2-enamide
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