[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]thiourea
Formula:C13H17N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]thiourea |
| MolecularFormula | C13H17N5O2S |
| Smiles | NC(N/N=C\c(cc1)cc([N+]([O-])=O)c1N1CCCCC1)=S |
| InChI | InChI=1S/C13H17N5O2S/c14-13(21)16-15-9-10-4-5-11(12(8-10)18(19)20)17-6-2-1-3-7-17/h4-5,8-9H,1-3,6-7H2,(H3,14,16,21) |
| InChIK | VLBPUEZVYOLBRT-UHFFFAOYSA-N |
| TotalMolweight | 307.377 |
| Molweight | 307.377 |
| MonoisotopicMass | 307.110295 |
| CLogP | 1.4434 |
| CLogS | -4.35 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 239.98 |
| Relative PSA | 0.41758 |
| PolarSurfaceArea | 131.56 |
| Druglikeness | -2.5157 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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