[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
Formula:C19H21N3O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C19H21N3O2S2 |
| Smiles | O=C(c1cccs1)Oc1ccc(/C=N\NC(NC2CCCCC2)=S)cc1 |
| InChI | InChI=1S/C19H21N3O2S2/c23-18(17-7-4-12-26-17)24-16-10-8-14(9-11-16)13-20-22-19(25)21-15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H2,21,22,25) |
| InChIK | UTKCNOYBWOKFHL-UHFFFAOYSA-N |
| TotalMolweight | 387.527 |
| Molweight | 387.527 |
| MonoisotopicMass | 387.107517 |
| CLogP | 4.7363 |
| CLogS | -5.868 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 304.9 |
| Relative PSA | 0.3471 |
| PolarSurfaceArea | 123.05 |
| Druglikeness | -0.4342 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| StereoCon |
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