1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
Formula:C15H19N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C15H19N5O2S |
| Smiles | [O-][N+](c1c(/C=N\NC(NC2C(CC3)CCN3C2)=S)cccc1)=O |
| InChI | InChI=1S/C15H19N5O2S/c21-20(22)14-4-2-1-3-12(14)9-16-18-15(23)17-13-10-19-7-5-11(13)6-8-19/h1-4,9,11,13H,5-8,10H2,(H2,17,18,23)/t13-/m0/s1 |
| InChIK | LKFMBIGNDSTNPC-ZDUSSCGKSA-N |
| TotalMolweight | 333.415 |
| Molweight | 333.415 |
| MonoisotopicMass | 333.125945 |
| CLogP | 0.6688 |
| CLogS | -3.737 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 254.42 |
| Relative PSA | 0.3789 |
| PolarSurfaceArea | 117.57 |
| Druglikeness | 2.1389 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea | 2 - 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
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