(E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
Formula:C14H10N3O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide |
| MolecularFormula | C14H10N3O4ClS |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1NC(NC(/C=C/c1ccco1)=O)=S)=O |
| InChI | InChI=1S/C14H10ClN3O4S/c15-11-8-9(18(20)21)3-5-12(11)16-14(23)17-13(19)6-4-10-2-1-7-22-10/h1-8H,(H2,16,17,19,23) |
| InChIK | LKLFYKCYAZVJSH-UHFFFAOYSA-N |
| TotalMolweight | 351.769 |
| Molweight | 351.769 |
| MonoisotopicMass | 351.008054 |
| CLogP | 2.1918 |
| CLogS | -4.921 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 261.68 |
| Relative PSA | 0.41459 |
| PolarSurfaceArea | 132.18 |
| Druglikeness | -5.1267 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide | 2 - (E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
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