(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(furan-2-yl)prop-2-enamide
Formula:C18H17N4O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C18H17N4O4ClS |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(CC1)CCN1C(NC(/C=C/c1ccco1)=O)=S)=O |
| InChI | InChI=1S/C18H17ClN4O4S/c19-15-12-13(23(25)26)3-5-16(15)21-7-9-22(10-8-21)18(28)20-17(24)6-4-14-2-1-11-27-14/h1-6,11-12H,7-10H2,(H,20,24,28) |
| InChIK | LFSVKRONCMWVGM-UHFFFAOYSA-N |
| TotalMolweight | 420.876 |
| Molweight | 420.876 |
| MonoisotopicMass | 420.065903 |
| CLogP | 2.3232 |
| CLogS | -4.466 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.36 |
| Relative PSA | 0.33337 |
| PolarSurfaceArea | 126.63 |
| Druglikeness | -1.4162 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(furan-2-yl)prop-2-enamide
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