1-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
Formula:C21H24N3OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C21H24N3OBrS |
| Smiles | S=C(NC1CCCCC1)N/N=C\c(cccc1)c1OCc1cccc(Br)c1 |
| InChI | InChI=1S/C21H24BrN3OS/c22-18-9-6-7-16(13-18)15-26-20-12-5-4-8-17(20)14-23-25-21(27)24-19-10-2-1-3-11-19/h4-9,12-14,19H,1-3,10-11,15H2,(H2,24,25,27) |
| InChIK | PTBOWZYEXAQCOP-UHFFFAOYSA-N |
| TotalMolweight | 446.412 |
| Molweight | 446.412 |
| MonoisotopicMass | 445.082343 |
| CLogP | 5.5125 |
| CLogS | -6.563 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 323.6 |
| Relative PSA | 0.22383 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -4.6642 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| StereoCon |
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