(E)-N-[(4-bromophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
Formula:C16H12N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(4-bromophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(4-bromophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H12N3O3BrS |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2Br)=S)=O)c1)=O |
| InChI | InChI=1S/C16H12BrN3O3S/c17-12-5-7-13(8-6-12)18-16(24)19-15(21)9-4-11-2-1-3-14(10-11)20(22)23/h1-10H,(H2,18,19,21,24) |
| InChIK | XHINRRDFSTZYBF-UHFFFAOYSA-N |
| TotalMolweight | 406.259 |
| Molweight | 406.259 |
| MonoisotopicMass | 404.978273 |
| CLogP | 3.1223 |
| CLogS | -5.337 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 275.2 |
| Relative PSA | 0.34295 |
| PolarSurfaceArea | 119.04 |
| Druglikeness | -7.3895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.66667 |
| 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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