(E)-N-[(2-bromophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
Formula:C16H12N2OBrClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-N-[(2-bromophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(2-bromophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide |
| MolecularFormula | C16H12N2OBrClS |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)NC(Nc(cccc1)c1Br)=S |
| InChI | InChI=1S/C16H12BrClN2OS/c17-12-6-2-4-8-14(12)19-16(22)20-15(21)10-9-11-5-1-3-7-13(11)18/h1-10H,(H2,19,20,21,22) |
| InChIK | ZGHJCBFLWGRGNY-UHFFFAOYSA-N |
| TotalMolweight | 395.707 |
| Molweight | 395.707 |
| MonoisotopicMass | 393.954221 |
| CLogP | 4.6499 |
| CLogS | -5.613 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 266.95 |
| Relative PSA | 0.2396 |
| PolarSurfaceArea | 73.22 |
| Druglikeness | -2.2608 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
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