1-benzyl-3-[(Z)-[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
Formula:C29H33N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C29H33N3O2S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cc(OCCOc2ccc(C3CCCCC3)cc2)ccc1 |
| InChI | InChI=1S/C29H33N3O2S/c35-29(30-21-23-8-3-1-4-9-23)32-31-22-24-10-7-13-28(20-24)34-19-18-33-27-16-14-26(15-17-27)25-11-5-2-6-12-25/h1,3-4,7-10,13-17,20,22,25H,2,5-6,11-12,18-19,21H2,(H2,30,32,35) |
| InChIK | ZJNQXDGYTDWINH-UHFFFAOYSA-N |
| TotalMolweight | 487.666 |
| Molweight | 487.666 |
| MonoisotopicMass | 487.229347 |
| CLogP | 6.7934 |
| CLogS | -7.172 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 402.25 |
| Relative PSA | 0.20492 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -9.3239 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| StereoCon |
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