1-benzyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
Formula:C16H14N3F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea |
| MolecularFormula | C16H14N3F3S |
| Smiles | FC(c1ccc(/C=N\NC(NCc2ccccc2)=S)cc1)(F)F |
| InChI | InChI=1S/C16H14F3N3S/c17-16(18,19)14-8-6-13(7-9-14)11-21-22-15(23)20-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,20,22,23) |
| InChIK | ZAQNTCRIMNZEIE-UHFFFAOYSA-N |
| TotalMolweight | 337.368 |
| Molweight | 337.368 |
| MonoisotopicMass | 337.086051 |
| CLogP | 4.1499 |
| CLogS | -4.915 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 256.63 |
| Relative PSA | 0.24327 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -4.5345 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
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