1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C24H18N5F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C24H18N5F3S |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)=S)(F)F |
| InChI | InChI=1S/C24H18F3N5S/c25-24(26,27)20-13-7-8-14-21(20)29-23(33)30-28-15-18-16-32(19-11-5-2-6-12-19)31-22(18)17-9-3-1-4-10-17/h1-16H,(H2,29,30,33) |
| InChIK | GDMXYDQOTDUYFA-UHFFFAOYSA-N |
| TotalMolweight | 465.502 |
| Molweight | 465.502 |
| MonoisotopicMass | 465.123499 |
| CLogP | 5.3595 |
| CLogS | -6.612 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 350.35 |
| Relative PSA | 0.22911 |
| PolarSurfaceArea | 86.33 |
| Druglikeness | -3.1788 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea | 2 - 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
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