1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
Formula:C23H19N5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea |
| MolecularFormula | C23H19N5S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1 |
| InChI | InChI=1S/C23H19N5S/c29-23(25-20-12-6-2-7-13-20)26-24-16-19-17-28(21-14-8-3-9-15-21)27-22(19)18-10-4-1-5-11-18/h1-17H,(H2,25,26,29) |
| InChIK | OKNSMWSMNBWFKD-UHFFFAOYSA-N |
| TotalMolweight | 397.505 |
| Molweight | 397.505 |
| MonoisotopicMass | 397.136115 |
| CLogP | 4.5112 |
| CLogS | -5.834 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 320.89 |
| Relative PSA | 0.25015 |
| PolarSurfaceArea | 86.33 |
| 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 | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off