1-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C22H16N5F3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C22H16N5F3S2 |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)=S)(F)F |
| InChI | InChI=1S/C22H16F3N5S2/c23-22(24,25)17-9-4-5-10-18(17)27-21(31)28-26-13-15-14-30(16-7-2-1-3-8-16)29-20(15)19-11-6-12-32-19/h1-14H,(H2,27,28,31) |
| InChIK | WGEDAEBASAOQRK-UHFFFAOYSA-N |
| TotalMolweight | 471.53 |
| Molweight | 471.53 |
| MonoisotopicMass | 471.079919 |
| CLogP | 5.383 |
| CLogS | -6.533 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 346.29 |
| Relative PSA | 0.29059 |
| PolarSurfaceArea | 114.57 |
| Druglikeness | -1.6288 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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