1-(1-adamantyl)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea
Formula:C18H21N3ClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(1-adamantyl)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea |
| MolecularFormula | C18H21N3ClFS |
| Smiles | Fc1cccc(Cl)c1/C=N\NC(NC1(CC(C2)C3)CC3CC2C1)=S |
| InChI | InChI=1S/C18H21ClFN3S/c19-15-2-1-3-16(20)14(15)10-21-23-17(24)22-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H2,22,23,24) |
| InChIK | AOBKFRVMSWDZBR-UHFFFAOYSA-N |
| TotalMolweight | 365.903 |
| Molweight | 365.903 |
| MonoisotopicMass | 365.112872 |
| CLogP | 4.6655 |
| CLogS | -6.199 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 265.39 |
| Relative PSA | 0.23524 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 1.6281 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| StereoCon |
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