1-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-cyclohexylthiourea
Formula:C25H26N3OBrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-cyclohexylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C25H26N3OBrS |
| Smiles | S=C(NC1CCCCC1)N/N=C\c(c1ccccc1cc1)c1OCc1cccc(Br)c1 |
| InChI | InChI=1S/C25H26BrN3OS/c26-20-9-6-7-18(15-20)17-30-24-14-13-19-8-4-5-12-22(19)23(24)16-27-29-25(31)28-21-10-2-1-3-11-21/h4-9,12-16,21H,1-3,10-11,17H2,(H2,28,29,31) |
| InChIK | SNQWUINJVANQHG-UHFFFAOYSA-N |
| TotalMolweight | 496.471 |
| Molweight | 496.471 |
| MonoisotopicMass | 495.097993 |
| CLogP | 6.7069 |
| CLogS | -8.169 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 358.2 |
| Relative PSA | 0.20221 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -4.6642 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 1-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-cyclohexylthiourea | 2 - 1-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-cyclohexylthiourea
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