(3E)-3-[(3-nitrophenyl)methylidene]-2-oxo-N-phenylcyclopentane-1-carbothioamide
Formula:C19H16N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(3-nitrophenyl)methylidene]-2-oxo-N-phenylcyclopentane-1-carbothioamide is a drug-like molecule.
| MolName | (3E)-3-[(3-nitrophenyl)methylidene]-2-oxo-N-phenylcyclopentane-1-carbothioamide |
| MolecularFormula | C19H16N2O3S |
| Smiles | [O-][N+](c1cccc(/C=C(\CCC2C(Nc3ccccc3)=S)/C2=O)c1)=O |
| InChI | InChI=1S/C19H16N2O3S/c22-18-14(11-13-5-4-8-16(12-13)21(23)24)9-10-17(18)19(25)20-15-6-2-1-3-7-15/h1-8,11-12,17H,9-10H2,(H,20,25)/t17-/m1/s1 |
| InChIK | NNWYEGUWUMTJNZ-QGZVFWFLSA-N |
| TotalMolweight | 352.413 |
| Molweight | 352.413 |
| MonoisotopicMass | 352.088163 |
| CLogP | 2.9556 |
| CLogS | -5.457 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 269.84 |
| Relative PSA | 0.30729 |
| PolarSurfaceArea | 107.01 |
| Druglikeness | -4.5675 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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