(E)-3-(furan-2-yl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C14H11N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(furan-2-yl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C14H11N3O4S |
| Smiles | [O-][N+](c(cc1)ccc1NC(NC(/C=C/c1ccco1)=O)=S)=O |
| InChI | InChI=1S/C14H11N3O4S/c18-13(8-7-12-2-1-9-21-12)16-14(22)15-10-3-5-11(6-4-10)17(19)20/h1-9H,(H2,15,16,18,22) |
| InChIK | HWONGZCMWDWIFS-UHFFFAOYSA-N |
| TotalMolweight | 317.324 |
| Molweight | 317.324 |
| MonoisotopicMass | 317.047027 |
| CLogP | 1.5858 |
| CLogS | -4.185 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 246.26 |
| Relative PSA | 0.44055 |
| PolarSurfaceArea | 132.18 |
| Druglikeness | -5.225 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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