4-(cyclohexylcarbamothioylamino)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzamide
Formula:C21H22N4OCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(cyclohexylcarbamothioylamino)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(cyclohexylcarbamothioylamino)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzamide |
| MolecularFormula | C21H22N4OCl2S |
| Smiles | O=C(c(cc1)ccc1NC(NC1CCCCC1)=S)N/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C21H22Cl2N4OS/c22-18-11-6-14(12-19(18)23)13-24-27-20(28)15-7-9-17(10-8-15)26-21(29)25-16-4-2-1-3-5-16/h6-13,16H,1-5H2,(H,27,28)(H2,25,26,29) |
| InChIK | BZOBQAIBTRNSEE-UHFFFAOYSA-N |
| TotalMolweight | 449.405 |
| Molweight | 449.405 |
| MonoisotopicMass | 448.089135 |
| CLogP | 5.7987 |
| CLogS | -7.372 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 341.26 |
| Relative PSA | 0.25473 |
| PolarSurfaceArea | 97.61 |
| Druglikeness | -0.82618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon |
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