(E)-3-(2,4-dichlorophenyl)-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C16H10N3O3Cl2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(2,4-dichlorophenyl)-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H10N3O3Cl2FS |
| Smiles | [O-][N+](c(cc(cc1)NC(NC(/C=C/c(ccc(Cl)c2)c2Cl)=O)=S)c1F)=O |
| InChI | InChI=1S/C16H10Cl2FN3O3S/c17-10-3-1-9(12(18)7-10)2-6-15(23)21-16(26)20-11-4-5-13(19)14(8-11)22(24)25/h1-8H,(H2,20,21,23,26) |
| InChIK | HLVMMWQBVPOJHW-UHFFFAOYSA-N |
| TotalMolweight | 414.243 |
| Molweight | 414.243 |
| MonoisotopicMass | 412.980394 |
| CLogP | 3.7099 |
| CLogS | -6.289 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 293.76 |
| Relative PSA | 0.32128 |
| PolarSurfaceArea | 119.04 |
| Druglikeness | -6.8447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2,4-dichlorophenyl)-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide | 2 - (E)-3-(2,4-dichlorophenyl)-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
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