1-cyclohexyl-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
Formula:C14H14N3F5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H14N3F5S |
| Smiles | Fc(c(/C=N\NC(NC1CCCCC1)=S)c(c(F)c1F)F)c1F |
| InChI | InChI=1S/C14H14F5N3S/c15-9-8(10(16)12(18)13(19)11(9)17)6-20-22-14(23)21-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,21,22,23) |
| InChIK | OLTBTXWECSRTSE-UHFFFAOYSA-N |
| TotalMolweight | 351.342 |
| Molweight | 351.342 |
| MonoisotopicMass | 351.082857 |
| CLogP | 3.9432 |
| CLogS | -5.958 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 253.2 |
| Relative PSA | 0.24656 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -3.9707 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| StereoCon |
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