1-[(Z)-benzylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
Formula:C15H12N3F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-benzylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-benzylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C15H12N3F3S |
| Smiles | FC(c1cccc(NC(N/N=C\c2ccccc2)=S)c1)(F)F |
| InChI | InChI=1S/C15H12F3N3S/c16-15(17,18)12-7-4-8-13(9-12)20-14(22)21-19-10-11-5-2-1-3-6-11/h1-10H,(H2,20,21,22) |
| InChIK | PWPJQGSQMYXZBN-UHFFFAOYSA-N |
| TotalMolweight | 323.341 |
| Molweight | 323.341 |
| MonoisotopicMass | 323.070401 |
| CLogP | 4.4405 |
| CLogS | -5.099 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 242.87 |
| Relative PSA | 0.25705 |
| PolarSurfaceArea | 68.51 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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