1-cyclohexyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
Formula:C15H18N3F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea |
| MolecularFormula | C15H18N3F3S |
| Smiles | FC(c1ccc(/C=N\NC(NC2CCCCC2)=S)cc1)(F)F |
| InChI | InChI=1S/C15H18F3N3S/c16-15(17,18)12-8-6-11(7-9-12)10-19-21-14(22)20-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,20,21,22) |
| InChIK | TZERRRJJNTWEEH-UHFFFAOYSA-N |
| TotalMolweight | 329.389 |
| Molweight | 329.389 |
| MonoisotopicMass | 329.117351 |
| CLogP | 4.2875 |
| CLogS | -5.166 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 250.91 |
| Relative PSA | 0.24881 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -9.8207 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| StereoCon |
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