[(Z)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
Formula:C20H15N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
[(Z)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C20H15N5O2S |
| Smiles | NC(N/N=C\c1cn(-c2ccccc2)nc1C1=Cc(cccc2)c2OC1=O)=S |
| InChI | InChI=1S/C20H15N5O2S/c21-20(28)23-22-11-14-12-25(15-7-2-1-3-8-15)24-18(14)16-10-13-6-4-5-9-17(13)27-19(16)26/h1-12H,(H3,21,23,28) |
| InChIK | GZRKEGHDPCQCHJ-UHFFFAOYSA-N |
| TotalMolweight | 389.438 |
| Molweight | 389.438 |
| MonoisotopicMass | 389.094645 |
| CLogP | 1.8478 |
| CLogS | -4.368 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 297.15 |
| Relative PSA | 0.36049 |
| PolarSurfaceArea | 126.62 |
| Druglikeness | 4.3378 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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