(E)-3-(4-chloro-3-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
Formula:C16H12N5O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-chloro-3-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H12N5O4ClS |
| Smiles | [O-][N+](c(cc(/C=C/C(NC(NNC(c1ccncc1)=O)=S)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H12ClN5O4S/c17-12-3-1-10(9-13(12)22(25)26)2-4-14(23)19-16(27)21-20-15(24)11-5-7-18-8-6-11/h1-9H,(H,20,24)(H2,19,21,23,27) |
| InChIK | UDWDNXWBOVXYDB-UHFFFAOYSA-N |
| TotalMolweight | 405.821 |
| Molweight | 405.821 |
| MonoisotopicMass | 405.029852 |
| CLogP | 0.8127 |
| CLogS | -4.626 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 299.96 |
| Relative PSA | 0.43289 |
| PolarSurfaceArea | 161.03 |
| Druglikeness | -3.8949 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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