1-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea
Formula:C13H7N4F5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C13H7N4F5S |
| Smiles | Fc(c(/C=N\NC(Nc1cnccc1)=S)c(c(F)c1F)F)c1F |
| InChI | InChI=1S/C13H7F5N4S/c14-8-7(9(15)11(17)12(18)10(8)16)5-20-22-13(23)21-6-2-1-3-19-4-6/h1-5H,(H2,21,22,23) |
| InChIK | REGKXXVIYSXDLG-UHFFFAOYSA-N |
| TotalMolweight | 346.283 |
| Molweight | 346.283 |
| MonoisotopicMass | 346.031156 |
| CLogP | 3.0953 |
| CLogS | -5.096 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 243.92 |
| Relative PSA | 0.30092 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 0.8925 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea | 2 - 1-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea
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