1-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
Formula:C21H18N3OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C21H18N3OBrS |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cccc(OCc(cc2)ccc2Br)c1 |
| InChI | InChI=1S/C21H18BrN3OS/c22-18-11-9-16(10-12-18)15-26-20-8-4-5-17(13-20)14-23-25-21(27)24-19-6-2-1-3-7-19/h1-14H,15H2,(H2,24,25,27) |
| InChIK | HPWLJBGAFQDNEL-UHFFFAOYSA-N |
| TotalMolweight | 440.364 |
| Molweight | 440.364 |
| MonoisotopicMass | 439.035393 |
| CLogP | 5.6655 |
| CLogS | -6.496 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 315.56 |
| Relative PSA | 0.22953 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 0.012085 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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