1-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C16H15N3F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C16H15N3F2S |
| Smiles | Fc(ccc(/C=N\NC(NCCc1ccccc1)=S)c1)c1F |
| InChI | InChI=1S/C16H15F2N3S/c17-14-7-6-13(10-15(14)18)11-20-21-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,19,21,22) |
| InChIK | IWPSAYWTXWFNIA-UHFFFAOYSA-N |
| TotalMolweight | 319.378 |
| Molweight | 319.378 |
| MonoisotopicMass | 319.095473 |
| CLogP | 3.9333 |
| CLogS | -4.877 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 253.63 |
| Relative PSA | 0.24615 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 1.502 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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