1-phenyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
Formula:C22H18N6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-phenyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-phenyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea |
| MolecularFormula | C22H18N6S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cn(-c2ccccc2)nc1-c1cnccc1 |
| InChI | InChI=1S/C22H18N6S/c29-22(25-19-9-3-1-4-10-19)26-24-15-18-16-28(20-11-5-2-6-12-20)27-21(18)17-8-7-13-23-14-17/h1-16H,(H2,25,26,29) |
| InChIK | XUQKHWFEJJDBHP-UHFFFAOYSA-N |
| TotalMolweight | 398.493 |
| Molweight | 398.493 |
| MonoisotopicMass | 398.131364 |
| CLogP | 3.5103 |
| CLogS | -5.039 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 319.65 |
| Relative PSA | 0.28544 |
| PolarSurfaceArea | 99.22 |
| Druglikeness | 4.0112 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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