(E)-N-(2-adamantylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
Formula:C20H23N2OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(2-adamantylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-adamantylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide |
| MolecularFormula | C20H23N2OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(NC1C2CC(C3)CC1CC3C2)=S |
| InChI | InChI=1S/C20H23ClN2OS/c21-17-4-1-12(2-5-17)3-6-18(24)22-20(25)23-19-15-8-13-7-14(10-15)11-16(19)9-13/h1-6,13-16,19H,7-11H2,(H2,22,23,24,25) |
| InChIK | UMNGVAGDQFSFKM-UHFFFAOYSA-N |
| TotalMolweight | 374.935 |
| Molweight | 374.935 |
| MonoisotopicMass | 374.12196 |
| CLogP | 4.2625 |
| CLogS | -5.658 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 279.36 |
| Relative PSA | 0.22895 |
| PolarSurfaceArea | 73.22 |
| Druglikeness | 0.24811 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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