1-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea
Formula:C13H10N4F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C13H10N4F2S |
| Smiles | Fc(ccc(/C=N\NC(Nc1cnccc1)=S)c1)c1F |
| InChI | InChI=1S/C13H10F2N4S/c14-11-4-3-9(6-12(11)15)7-17-19-13(20)18-10-2-1-5-16-8-10/h1-8H,(H2,18,19,20) |
| InChIK | WMYYGBAHVNKYPJ-UHFFFAOYSA-N |
| TotalMolweight | 292.312 |
| Molweight | 292.312 |
| MonoisotopicMass | 292.059422 |
| CLogP | 2.7929 |
| CLogS | -4.154 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 224.87 |
| Relative PSA | 0.32641 |
| 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 | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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