1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea
Formula:C15H18N5O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C15H18N5O2ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(NC1C(CC2)CCN2C1)=S)cc1)c1Cl)=O |
| InChI | InChI=1S/C15H18ClN5O2S/c16-12-2-1-10(7-14(12)21(22)23)8-17-19-15(24)18-13-9-20-5-3-11(13)4-6-20/h1-2,7-8,11,13H,3-6,9H2,(H2,18,19,24)/t13-/m0/s1 |
| InChIK | QAEPWEWYYUOSQG-ZDUSSCGKSA-N |
| TotalMolweight | 367.86 |
| Molweight | 367.86 |
| MonoisotopicMass | 367.086972 |
| CLogP | 1.2748 |
| CLogS | -4.473 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 269.84 |
| Relative PSA | 0.35725 |
| PolarSurfaceArea | 117.57 |
| Druglikeness | 2.1603 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea | 2 - 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea
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