(E)-3-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C16H12N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C16H12N3O3ClS |
| Smiles | [O-][N+](c(cccc1)c1NC(NC(/C=C/c(cc1)ccc1Cl)=O)=S)=O |
| InChI | InChI=1S/C16H12ClN3O3S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(24)18-13-3-1-2-4-14(13)20(22)23/h1-10H,(H2,18,19,21,24) |
| InChIK | LTCSEWPMMPABGP-UHFFFAOYSA-N |
| TotalMolweight | 361.808 |
| Molweight | 361.808 |
| MonoisotopicMass | 361.028789 |
| CLogP | 3.0031 |
| CLogS | -5.239 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 271.99 |
| Relative PSA | 0.347 |
| PolarSurfaceArea | 119.04 |
| Druglikeness | -5.5047 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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