1-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-3-ylthiourea
Formula:C25H21N5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-3-ylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C25H21N5S |
| Smiles | S=C(Nc1cnccc1)N/N=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C25H21N5S/c31-25(28-21-8-7-17-26-19-21)29-27-18-20-13-15-24(16-14-20)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19H,(H2,28,29,31) |
| InChIK | BCIFMUNVCRRLHO-UHFFFAOYSA-N |
| TotalMolweight | 423.543 |
| Molweight | 423.543 |
| MonoisotopicMass | 423.151765 |
| CLogP | 5.1857 |
| CLogS | -7.702 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 341.99 |
| Relative PSA | 0.22501 |
| PolarSurfaceArea | 84.64 |
| Druglikeness | 2.9737 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 10 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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