1-[(Z)-pyridin-2-ylmethylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
Formula:C17H20N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-pyridin-2-ylmethylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-pyridin-2-ylmethylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea |
| MolecularFormula | C17H20N4S |
| Smiles | S=C(NC1C(C2)C3C=CCC3C2C1)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C17H20N4S/c22-17(21-19-10-12-4-1-2-7-18-12)20-16-9-11-8-15(16)14-6-3-5-13(11)14/h1-4,6-7,10-11,13-16H,5,8-9H2,(H2,20,21,22) |
| InChIK | PFQZYCWGNWYEHJ-UHFFFAOYSA-N |
| TotalMolweight | 312.44 |
| Molweight | 312.44 |
| MonoisotopicMass | 312.140866 |
| CLogP | 2.7077 |
| CLogS | -4.201 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 242.19 |
| Relative PSA | 0.30307 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 1.9128 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 1-[(Z)-pyridin-2-ylmethylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea | 2 - 1-[(Z)-pyridin-2-ylmethylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
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