[(Z)-(2-benzylsulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea
Formula:C17H15N5OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(2-benzylsulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(2-benzylsulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea |
| MolecularFormula | C17H15N5OS2 |
| Smiles | NC(N/N=C\C(C(N(C=CC=C1)C1=N1)=O)=C1SCc1ccccc1)=S |
| InChI | InChI=1S/C17H15N5OS2/c18-17(24)21-19-10-13-15(25-11-12-6-2-1-3-7-12)20-14-8-4-5-9-22(14)16(13)23/h1-10H,11H2,(H3,18,21,24) |
| InChIK | RMXIWSMJHXENMP-UHFFFAOYSA-N |
| TotalMolweight | 369.472 |
| Molweight | 369.472 |
| MonoisotopicMass | 369.0718 |
| CLogP | 0.9718 |
| CLogS | -4.521 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 281.9 |
| Relative PSA | 0.3967 |
| PolarSurfaceArea | 140.47 |
| Druglikeness | 5.6426 |
| 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 | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [(Z)-(2-benzylsulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea | 2 - [(Z)-(2-benzylsulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylideneamino]thiourea
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