(E)-3-(4-chloro-3-nitrophenyl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
Formula:C15H11N4O4ClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chloro-3-nitrophenyl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C15H11N4O4ClS2 |
| Smiles | [O-][N+](c(cc(/C=C/C(NC(NNC(c1cccs1)=O)=S)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C15H11ClN4O4S2/c16-10-5-3-9(8-11(10)20(23)24)4-6-13(21)17-15(25)19-18-14(22)12-2-1-7-26-12/h1-8H,(H,18,22)(H2,17,19,21,25) |
| InChIK | BPSUXYIEDKOZCG-UHFFFAOYSA-N |
| TotalMolweight | 410.861 |
| Molweight | 410.861 |
| MonoisotopicMass | 409.991023 |
| CLogP | 1.6802 |
| CLogS | -5.431 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 297.14 |
| Relative PSA | 0.4686 |
| PolarSurfaceArea | 176.38 |
| Druglikeness | -1.7996 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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