3-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
Formula:C20H19N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is a drug-like molecule.
| MolName | 3-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione |
| MolecularFormula | C20H19N5O2S |
| Smiles | [O-][N+](c(cc(/C=N\N(C=C(c1ccccc1)N1)C1=S)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C20H19N5O2S/c26-25(27)19-12-15(8-9-18(19)23-10-4-5-11-23)13-21-24-14-17(22-20(24)28)16-6-2-1-3-7-16/h1-3,6-9,12-14H,4-5,10-11H2,(H,22,28) |
| InChIK | CXXNFNCOEPHHDH-UHFFFAOYSA-N |
| TotalMolweight | 393.47 |
| Molweight | 393.47 |
| MonoisotopicMass | 393.125945 |
| CLogP | 2.9955 |
| CLogS | -5.399 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 298.97 |
| Relative PSA | 0.29598 |
| PolarSurfaceArea | 108.78 |
| Druglikeness | -0.34202 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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