1-benzyl-3-[(Z)-[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
Formula:C29H32N3O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C29H32N3O2ClS |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(cc(cc1)Cl)c1OCCOc1ccc(C2CCCCC2)cc1 |
| InChI | InChI=1S/C29H32ClN3O2S/c30-26-13-16-28(25(19-26)21-32-33-29(36)31-20-22-7-3-1-4-8-22)35-18-17-34-27-14-11-24(12-15-27)23-9-5-2-6-10-23/h1,3-4,7-8,11-16,19,21,23H,2,5-6,9-10,17-18,20H2,(H2,31,33,36) |
| InChIK | SWKKYADXKKIGGM-UHFFFAOYSA-N |
| TotalMolweight | 522.111 |
| Molweight | 522.111 |
| MonoisotopicMass | 521.190374 |
| CLogP | 7.3994 |
| CLogS | -7.908 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 417.67 |
| Relative PSA | 0.19736 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -9.2621 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 1-benzyl-3-[(Z)-[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea | 2 - 1-benzyl-3-[(Z)-[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
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