1-(1-adamantyl)-3-[(Z)-(5-bromothiophen-2-yl)methylideneamino]urea
Formula:C16H20N3OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(1-adamantyl)-3-[(Z)-(5-bromothiophen-2-yl)methylideneamino]urea is a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-(5-bromothiophen-2-yl)methylideneamino]urea |
| MolecularFormula | C16H20N3OBrS |
| Smiles | O=C(NC1(CC(C2)C3)CC3CC2C1)N/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C16H20BrN3OS/c17-14-2-1-13(22-14)9-18-20-15(21)19-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,9-12H,3-8H2,(H2,19,20,21) |
| InChIK | LGFUSDRJLVBYHB-UHFFFAOYSA-N |
| TotalMolweight | 382.325 |
| Molweight | 382.325 |
| MonoisotopicMass | 381.051043 |
| CLogP | 4.3585 |
| CLogS | -5.926 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 243.23 |
| Relative PSA | 0.27887 |
| PolarSurfaceArea | 81.73 |
| Druglikeness | 2.5398 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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