(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
Formula:C21H19N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is a drug-like molecule.
| MolName | (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide |
| MolecularFormula | C21H19N5O4S |
| Smiles | NC(N(C(C1CCC2)c(cc3)ccc3[N+]([O-])=O)N=C1/C2=C/c(cc1)ccc1[N+]([O-])=O)=S |
| InChI | InChI=1S/C21H19N5O4S/c22-21(31)24-20(14-6-10-17(11-7-14)26(29)30)18-3-1-2-15(19(18)23-24)12-13-4-8-16(9-5-13)25(27)28/h4-12,18,20H,1-3H2,(H2,22,31) |
| InChIK | MWRKTQNPVMHMCZ-UHFFFAOYSA-N |
| TotalMolweight | 437.479 |
| Molweight | 437.479 |
| MonoisotopicMass | 437.115775 |
| CLogP | 2.3437 |
| CLogS | -5.669 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 318.85 |
| Relative PSA | 0.37375 |
| PolarSurfaceArea | 165.35 |
| Druglikeness | -5.0022 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide | 2 - (7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
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