1-phenyl-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
Formula:C13H12N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-phenyl-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-phenyl-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea |
| MolecularFormula | C13H12N4S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C13H12N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h1-10H,(H2,16,17,18) |
| InChIK | JHWPKWSWTSDZLG-UHFFFAOYSA-N |
| TotalMolweight | 256.332 |
| Molweight | 256.332 |
| MonoisotopicMass | 256.078266 |
| CLogP | 2.6453 |
| CLogS | -3.55 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 212.17 |
| Relative PSA | 0.34595 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 2.2325 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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