1-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-phenylthiourea
Formula:C22H16N5OClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C22H16N5OClS2 |
| Smiles | O=C1N(C=CC=C2)C2=NC(Sc(cc2)ccc2Cl)=C1/C=N\NC(Nc1ccccc1)=S |
| InChI | InChI=1S/C22H16ClN5OS2/c23-15-9-11-17(12-10-15)31-20-18(21(29)28-13-5-4-8-19(28)26-20)14-24-27-22(30)25-16-6-2-1-3-7-16/h1-14H,(H2,25,27,30) |
| InChIK | KNFHLJOEDPHWOL-UHFFFAOYSA-N |
| TotalMolweight | 465.988 |
| Molweight | 465.988 |
| MonoisotopicMass | 465.048477 |
| CLogP | 3.6612 |
| CLogS | -6.436 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 346.26 |
| Relative PSA | 0.31196 |
| PolarSurfaceArea | 126.48 |
| Druglikeness | 5.6213 |
| 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 | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-[2-(4-chlorophenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-phenylthiourea
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