1-(1-adamantyl)-3-[(Z)-(4-iodophenyl)methylideneamino]thiourea
Formula:C18H22N3IS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(1-adamantyl)-3-[(Z)-(4-iodophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-(4-iodophenyl)methylideneamino]thiourea |
| MolecularFormula | C18H22N3IS |
| Smiles | S=C(NC1(CC(C2)C3)CC3CC2C1)N/N=C\c(cc1)ccc1I |
| InChI | InChI=1S/C18H22IN3S/c19-16-3-1-12(2-4-16)11-20-22-17(23)21-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,21,22,23) |
| InChIK | DHBVMLGLHNYHHQ-UHFFFAOYSA-N |
| TotalMolweight | 439.36 |
| Molweight | 439.36 |
| MonoisotopicMass | 439.057915 |
| CLogP | 4.3958 |
| CLogS | -6.165 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 269.9 |
| Relative PSA | 0.23131 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 3.4275 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| StereoCon |
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