[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea
Formula:C15H12N6OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea |
| MolecularFormula | C15H12N6OS2 |
| Smiles | NC(N/N=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Sc1ncccc1)=S |
| InChI | InChI=1S/C15H12N6OS2/c16-15(23)20-18-9-10-13(24-12-6-1-3-7-17-12)19-11-5-2-4-8-21(11)14(10)22/h1-9H,(H3,16,20,23) |
| InChIK | VBLABYCJSNGFRV-UHFFFAOYSA-N |
| TotalMolweight | 356.433 |
| Molweight | 356.433 |
| MonoisotopicMass | 356.051399 |
| CLogP | 0.0915 |
| CLogS | -3.245 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 266.9 |
| Relative PSA | 0.4601 |
| PolarSurfaceArea | 153.36 |
| Druglikeness | 5.5704 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea | 2 - [(Z)-(4-oxo-2-pyridin-2-ylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea
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