(E)-3-(2,4-dichlorophenyl)-N-[(4-nitroanilino)carbamothioyl]prop-2-enamide
Formula:C16H12N4O3Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(2,4-dichlorophenyl)-N-[(4-nitroanilino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-[(4-nitroanilino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H12N4O3Cl2S |
| Smiles | [O-][N+](c(cc1)ccc1NNC(NC(/C=C/c(ccc(Cl)c1)c1Cl)=O)=S)=O |
| InChI | InChI=1S/C16H12Cl2N4O3S/c17-11-3-1-10(14(18)9-11)2-8-15(23)19-16(26)21-20-12-4-6-13(7-5-12)22(24)25/h1-9,20H,(H2,19,21,23,26) |
| InChIK | FMVAOOYJOKKAML-UHFFFAOYSA-N |
| TotalMolweight | 411.268 |
| Molweight | 411.268 |
| MonoisotopicMass | 410.000715 |
| CLogP | 4.0589 |
| CLogS | -5.585 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 298.87 |
| Relative PSA | 0.35413 |
| PolarSurfaceArea | 131.07 |
| Druglikeness | -4.4976 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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