N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
Formula:C24H19N4O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide is a drug-like molecule.
| MolName | N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide |
| MolecularFormula | C24H19N4O3ClS |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)NC(NNC(c(cc1)ccc1NC(c1ccccc1)=O)=O)=S |
| InChI | InChI=1S/C24H19ClN4O3S/c25-20-9-5-4-6-16(20)12-15-21(30)27-24(33)29-28-23(32)18-10-13-19(14-11-18)26-22(31)17-7-2-1-3-8-17/h1-15H,(H,26,31)(H,28,32)(H2,27,29,30,33) |
| InChIK | XQKFNUCVPLIKBR-UHFFFAOYSA-N |
| TotalMolweight | 478.959 |
| Molweight | 478.959 |
| MonoisotopicMass | 478.086638 |
| CLogP | 3.8827 |
| CLogS | -6.473 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 366.5 |
| Relative PSA | 0.30821 |
| PolarSurfaceArea | 131.42 |
| Druglikeness | 1.1469 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide | 2 - N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
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