1-[(Z)-pyridin-2-ylmethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
Formula:C14H11N4F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-pyridin-2-ylmethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-pyridin-2-ylmethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C14H11N4F3S |
| Smiles | FC(c1cccc(NC(N/N=C\c2ncccc2)=S)c1)(F)F |
| InChI | InChI=1S/C14H11F3N4S/c15-14(16,17)10-4-3-6-11(8-10)20-13(22)21-19-9-12-5-1-2-7-18-12/h1-9H,(H2,20,21,22) |
| InChIK | JTAKEYUYZUEOHR-UHFFFAOYSA-N |
| TotalMolweight | 324.329 |
| Molweight | 324.329 |
| MonoisotopicMass | 324.06565 |
| CLogP | 3.4936 |
| CLogS | -4.328 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 241.63 |
| Relative PSA | 0.30377 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -4.9575 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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