1-benzyl-3-[(Z)-(2-nitro-5-piperidin-1-ylphenyl)methylideneamino]thiourea
Formula:C20H23N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(2-nitro-5-piperidin-1-ylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(2-nitro-5-piperidin-1-ylphenyl)methylideneamino]thiourea |
| MolecularFormula | C20H23N5O2S |
| Smiles | [O-][N+](c(cc1)c(/C=N\NC(NCc2ccccc2)=S)cc1N1CCCCC1)=O |
| InChI | InChI=1S/C20H23N5O2S/c26-25(27)19-10-9-18(24-11-5-2-6-12-24)13-17(19)15-22-23-20(28)21-14-16-7-3-1-4-8-16/h1,3-4,7-10,13,15H,2,5-6,11-12,14H2,(H2,21,23,28) |
| InChIK | MGDKSGZTRBPTIO-UHFFFAOYSA-N |
| TotalMolweight | 397.502 |
| Molweight | 397.502 |
| MonoisotopicMass | 397.157245 |
| CLogP | 3.213 |
| CLogS | -5.589 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 316.44 |
| Relative PSA | 0.30464 |
| PolarSurfaceArea | 117.57 |
| Druglikeness | -2.4699 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-benzyl-3-[(Z)-(2-nitro-5-piperidin-1-ylphenyl)methylideneamino]thiourea | 2 - 1-benzyl-3-[(Z)-(2-nitro-5-piperidin-1-ylphenyl)methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off