1-(4-fluorophenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
Formula:C13H11N4FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-fluorophenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-fluorophenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea |
| MolecularFormula | C13H11N4FS |
| Smiles | Fc(cc1)ccc1NC(N/N=C\c1cnccc1)=S |
| InChI | InChI=1S/C13H11FN4S/c14-11-3-5-12(6-4-11)17-13(19)18-16-9-10-2-1-7-15-8-10/h1-9H,(H2,17,18,19) |
| InChIK | BTVBQOMJUWHPEZ-UHFFFAOYSA-N |
| TotalMolweight | 274.322 |
| Molweight | 274.322 |
| MonoisotopicMass | 274.068844 |
| CLogP | 2.6921 |
| CLogS | -3.84 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 218.52 |
| Relative PSA | 0.3359 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 0.8925 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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