1-[(Z)-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylthiourea
Formula:C22H20N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C22H20N4O4S |
| Smiles | [O-][N+](c(cc1)ccc1OCCOc1ccc(/C=N\NC(Nc2ccccc2)=S)cc1)=O |
| InChI | InChI=1S/C22H20N4O4S/c27-26(28)19-8-12-21(13-9-19)30-15-14-29-20-10-6-17(7-11-20)16-23-25-22(31)24-18-4-2-1-3-5-18/h1-13,16H,14-15H2,(H2,24,25,31) |
| InChIK | UHMRNJXDJKXPGB-UHFFFAOYSA-N |
| TotalMolweight | 436.491 |
| Molweight | 436.491 |
| MonoisotopicMass | 436.120526 |
| CLogP | 4.0256 |
| CLogS | -6.049 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 344.36 |
| Relative PSA | 0.32771 |
| PolarSurfaceArea | 132.79 |
| Druglikeness | -10.181 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.74194 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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