1-phenyl-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea
Formula:C21H17N5S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-phenyl-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-phenyl-3-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiourea |
| MolecularFormula | C21H17N5S2 |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C21H17N5S2/c27-21(23-17-8-3-1-4-9-17)24-22-14-16-15-26(18-10-5-2-6-11-18)25-20(16)19-12-7-13-28-19/h1-15H,(H2,23,24,27) |
| InChIK | SGEOIKCDJQRMAK-UHFFFAOYSA-N |
| TotalMolweight | 403.533 |
| Molweight | 403.533 |
| MonoisotopicMass | 403.092535 |
| CLogP | 4.5347 |
| CLogS | -5.755 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 316.83 |
| Relative PSA | 0.31762 |
| PolarSurfaceArea | 114.57 |
| Druglikeness | 5.5612 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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