(E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
Formula:C20H22N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H22N3O3ClS |
| Smiles | [O-][N+](c(cc(/C=C/C(NC(NC1(CC(C2)C3)CC3CC2C1)=S)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C20H22ClN3O3S/c21-16-3-1-12(8-17(16)24(26)27)2-4-18(25)22-19(28)23-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-4,8,13-15H,5-7,9-11H2,(H2,22,23,25,28) |
| InChIK | XINBAYVJNVATMF-UHFFFAOYSA-N |
| TotalMolweight | 419.932 |
| Molweight | 419.932 |
| MonoisotopicMass | 419.107039 |
| CLogP | 3.3696 |
| CLogS | -6.067 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 302.2 |
| Relative PSA | 0.31231 |
| PolarSurfaceArea | 119.04 |
| Druglikeness | -4.827 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide | 2 - (E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
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