[(Z)-[4-(3-aminophenyl)pyridin-2-yl]methylideneamino]thiourea
Formula:C13H13N5S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
[(Z)-[4-(3-aminophenyl)pyridin-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[4-(3-aminophenyl)pyridin-2-yl]methylideneamino]thiourea |
| MolecularFormula | C13H13N5S |
| Smiles | NC(N/N=C\c1nccc(-c2cc(N)ccc2)c1)=S |
| InChI | InChI=1S/C13H13N5S/c14-11-3-1-2-9(6-11)10-4-5-16-12(7-10)8-17-18-13(15)19/h1-8H,14H2,(H3,15,18,19) |
| InChIK | HUJXMLQQCAEBCK-UHFFFAOYSA-N |
| TotalMolweight | 271.347 |
| Molweight | 271.347 |
| MonoisotopicMass | 271.089165 |
| CLogP | 1.567 |
| CLogS | -4.289 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 217.75 |
| Relative PSA | 0.42471 |
| PolarSurfaceArea | 121.41 |
| Druglikeness | 2.2769 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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