N-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]thiophene-2-carboxamide
Formula:C26H21N3OF2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]thiophene-2-carboxamide is not a drug-like molecule.
| MolName | N-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]thiophene-2-carboxamide |
| MolecularFormula | C26H21N3OF2S2 |
| Smiles | O=C(c1cccs1)NC(N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F)=S |
| InChI | InChI=1S/C26H21F2N3OS2/c27-19-10-6-16(7-11-19)15-18-3-1-4-21-23(18)30-31(24(21)17-8-12-20(28)13-9-17)26(33)29-25(32)22-5-2-14-34-22/h2,5-15,21,24H,1,3-4H2,(H,29,32,33) |
| InChIK | HUGROHSDKPHKNE-UHFFFAOYSA-N |
| TotalMolweight | 493.601 |
| Molweight | 493.601 |
| MonoisotopicMass | 493.109408 |
| CLogP | 6.1071 |
| CLogS | -6.755 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 360.6 |
| Relative PSA | 0.24382 |
| PolarSurfaceArea | 105.03 |
| Druglikeness | 1.2289 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - N-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]thiophene-2-carboxamide | 2 - N-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]thiophene-2-carboxamide
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