1-benzyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]thiourea
Formula:C23H22N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C23H22N4O4S |
| Smiles | [O-][N+](c(cc1)ccc1OCCOc1cccc(/C=N\NC(NCc2ccccc2)=S)c1)=O |
| InChI | InChI=1S/C23H22N4O4S/c28-27(29)20-9-11-21(12-10-20)30-13-14-31-22-8-4-7-19(15-22)17-25-26-23(32)24-16-18-5-2-1-3-6-18/h1-12,15,17H,13-14,16H2,(H2,24,26,32) |
| InChIK | YTZFGPQLTHQMHR-UHFFFAOYSA-N |
| TotalMolweight | 450.518 |
| Molweight | 450.518 |
| MonoisotopicMass | 450.136176 |
| CLogP | 3.735 |
| CLogS | -5.865 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 358.12 |
| Relative PSA | 0.31512 |
| PolarSurfaceArea | 132.79 |
| Druglikeness | -9.7275 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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