1-(1-adamantyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
Formula:C20H25N3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(1-adamantyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea is a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea |
| MolecularFormula | C20H25N3S |
| Smiles | S=C(NC1(CC(C2)C3)CC3CC2C1)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C20H25N3S/c24-19(23-21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-8,16-18H,9-14H2,(H2,22,23,24) |
| InChIK | ZNKDQFFAMQEZSJ-UHFFFAOYSA-N |
| TotalMolweight | 339.505 |
| Molweight | 339.505 |
| MonoisotopicMass | 339.176917 |
| CLogP | 3.977 |
| CLogS | -5.441 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 270.12 |
| Relative PSA | 0.23112 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 3.0165 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| StereoCon |
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