1-cyclohexyl-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea
Formula:C15H19N3OF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C15H19N3OF2S |
| Smiles | FC(Oc1c(/C=N\NC(NC2CCCCC2)=S)cccc1)F |
| InChI | InChI=1S/C15H19F2N3OS/c16-14(17)21-13-9-5-4-6-11(13)10-18-20-15(22)19-12-7-2-1-3-8-12/h4-6,9-10,12,14H,1-3,7-8H2,(H2,19,20,22) |
| InChIK | POVCUACSZFVHBD-UHFFFAOYSA-N |
| TotalMolweight | 327.398 |
| Molweight | 327.398 |
| MonoisotopicMass | 327.121688 |
| CLogP | 3.6086 |
| CLogS | -5.01 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 256.65 |
| Relative PSA | 0.28221 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -5.4499 |
| 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 | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| StereoCon |
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