1-(1-adamantyl)-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea
Formula:C22H25N3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(1-adamantyl)-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(1-adamantyl)-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea |
| MolecularFormula | C22H25N3S |
| Smiles | S=C(NC1(CC(C2)C3)CC3CC2C1)N/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C22H25N3S/c26-21(24-22-11-15-8-16(12-22)10-17(9-15)13-22)25-23-14-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,14-17H,8-13H2,(H2,24,25,26) |
| InChIK | NPLOBFVLHXMWQL-UHFFFAOYSA-N |
| TotalMolweight | 363.528 |
| Molweight | 363.528 |
| MonoisotopicMass | 363.176917 |
| CLogP | 5.1531 |
| CLogS | -6.755 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 278.22 |
| Relative PSA | 0.22439 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.9258 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| StereoCon |
Click to Load Molecule:
1 - 1-(1-adamantyl)-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea | 2 - 1-(1-adamantyl)-3-[(Z)-naphthalen-1-ylmethylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off