3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
Formula:C25H19N5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is a drug-like molecule.
| MolName | 3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione |
| MolecularFormula | C25H19N5S |
| Smiles | S=C(NC(c1ccccc1)=C1)N1/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1 |
| InChI | InChI=1S/C25H19N5S/c31-25-27-23(19-10-4-1-5-11-19)18-30(25)26-16-21-17-29(22-14-8-3-9-15-22)28-24(21)20-12-6-2-7-13-20/h1-18H,(H,27,31) |
| InChIK | ZCGHMDMBFNELNL-UHFFFAOYSA-N |
| TotalMolweight | 421.527 |
| Molweight | 421.527 |
| MonoisotopicMass | 421.136115 |
| CLogP | 4.3451 |
| CLogS | -5.73 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 330.94 |
| Relative PSA | 0.21865 |
| PolarSurfaceArea | 77.54 |
| Druglikeness | 3.9276 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione | 2 - 3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
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