(E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
Formula:C23H17N4OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide |
| MolecularFormula | C23H17N4OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(Nc(cc1)ccc1-c1nc(cccc2)c2[nH]1)=S |
| InChI | InChI=1S/C23H17ClN4OS/c24-17-10-5-15(6-11-17)7-14-21(29)28-23(30)25-18-12-8-16(9-13-18)22-26-19-3-1-2-4-20(19)27-22/h1-14H,(H,26,27)(H2,25,28,29,30) |
| InChIK | MLSMQIBRTNZDSY-UHFFFAOYSA-N |
| TotalMolweight | 432.934 |
| Molweight | 432.934 |
| MonoisotopicMass | 432.081158 |
| CLogP | 5.1673 |
| CLogS | -7.135 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 331.01 |
| Relative PSA | 0.26863 |
| PolarSurfaceArea | 101.9 |
| Druglikeness | -0.18246 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide | 2 - (E)-N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
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