1-benzyl-3-[(Z)-[1-[2-(4-cyclohexylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
Formula:C31H34N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[1-[2-(4-cyclohexylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[1-[2-(4-cyclohexylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea |
| MolecularFormula | C31H34N4OS |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cn(CCOc2ccc(C3CCCCC3)cc2)c2c1cccc2 |
| InChI | InChI=1S/C31H34N4OS/c37-31(32-21-24-9-3-1-4-10-24)34-33-22-27-23-35(30-14-8-7-13-29(27)30)19-20-36-28-17-15-26(16-18-28)25-11-5-2-6-12-25/h1,3-4,7-10,13-18,22-23,25H,2,5-6,11-12,19-21H2,(H2,32,34,37) |
| InChIK | LELKESCSXOKUOP-UHFFFAOYSA-N |
| TotalMolweight | 510.704 |
| Molweight | 510.704 |
| MonoisotopicMass | 510.245331 |
| CLogP | 6.8853 |
| CLogS | -7.047 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 416.05 |
| Relative PSA | 0.1906 |
| PolarSurfaceArea | 82.67 |
| Druglikeness | -0.445 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64865 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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