(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
Formula:C21H19N3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is not a drug-like molecule.
| MolName | (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide |
| MolecularFormula | C21H19N3Cl2S |
| Smiles | NC(N(C(C1CCC2)c(cc3)ccc3Cl)N=C1/C2=C/c(cc1)ccc1Cl)=S |
| InChI | InChI=1S/C21H19Cl2N3S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(15)25-26(21(24)27)20(18)14-6-10-17(23)11-7-14/h4-12,18,20H,1-3H2,(H2,24,27) |
| InChIK | NKXGLIKNWMXKHX-UHFFFAOYSA-N |
| TotalMolweight | 416.375 |
| Molweight | 416.375 |
| MonoisotopicMass | 415.067671 |
| CLogP | 5.3989 |
| CLogS | -6.221 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 302.35 |
| Relative PSA | 0.19292 |
| PolarSurfaceArea | 73.71 |
| Druglikeness | 0.1825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide | 2 - (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
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