1-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]-3-phenylthiourea
Formula:C21H16N6OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]-3-phenylthiourea |
| MolecularFormula | C21H16N6OS2 |
| Smiles | O=C1N(C=CC=C2)C2=NC(Sc2ncccc2)=C1/C=N\NC(Nc1ccccc1)=S |
| InChI | InChI=1S/C21H16N6OS2/c28-20-16(14-23-26-21(29)24-15-8-2-1-3-9-15)19(30-18-11-4-6-12-22-18)25-17-10-5-7-13-27(17)20/h1-14H,(H2,24,26,29) |
| InChIK | FRXAXTAFMNCXFP-UHFFFAOYSA-N |
| TotalMolweight | 432.531 |
| Molweight | 432.531 |
| MonoisotopicMass | 432.082699 |
| CLogP | 2.1517 |
| CLogS | -4.668 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 329.6 |
| Relative PSA | 0.36101 |
| PolarSurfaceArea | 139.37 |
| Druglikeness | 5.5739 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]-3-phenylthiourea
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