1-benzyl-3-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
Formula:C29H33N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C29H33N3O2S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(cc1)ccc1OCCOc1ccc(C2CCCCC2)cc1 |
| InChI | InChI=1S/C29H33N3O2S/c35-29(30-21-23-7-3-1-4-8-23)32-31-22-24-11-15-27(16-12-24)33-19-20-34-28-17-13-26(14-18-28)25-9-5-2-6-10-25/h1,3-4,7-8,11-18,22,25H,2,5-6,9-10,19-21H2,(H2,30,32,35) |
| InChIK | IZSHUIGDYRPEMK-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 | 0.74286 |
| 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 | 8 |
| StereoCon |
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