(E)-N-(1-adamantylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
Formula:C18H22N2O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-(1-adamantylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1-adamantylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C18H22N2O2S |
| Smiles | O=C(/C=C/c1ccco1)NC(NC1(CC(C2)C3)CC3CC2C1)=S |
| InChI | InChI=1S/C18H22N2O2S/c21-16(4-3-15-2-1-5-22-15)19-17(23)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H2,19,20,21,23) |
| InChIK | PJPWFZWDVOOHEG-UHFFFAOYSA-N |
| TotalMolweight | 330.451 |
| Molweight | 330.451 |
| MonoisotopicMass | 330.140198 |
| CLogP | 2.8739 |
| CLogS | -4.553 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 252.8 |
| Relative PSA | 0.30882 |
| PolarSurfaceArea | 86.36 |
| Druglikeness | 0.39387 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-(1-adamantylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-(1-adamantylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off