[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
Formula:C17H14N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C17H14N6O2S |
| Smiles | NC(N/N=C\c1cn(-c2ccccc2)nc1-c1cc([N+]([O-])=O)ccc1)=S |
| InChI | InChI=1S/C17H14N6O2S/c18-17(26)20-19-10-13-11-22(14-6-2-1-3-7-14)21-16(13)12-5-4-8-15(9-12)23(24)25/h1-11H,(H3,18,20,26) |
| InChIK | RCYHAOJLRALDIB-UHFFFAOYSA-N |
| TotalMolweight | 366.404 |
| Molweight | 366.404 |
| MonoisotopicMass | 366.089894 |
| CLogP | 1.5294 |
| CLogS | -4.871 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 281.86 |
| Relative PSA | 0.40623 |
| PolarSurfaceArea | 146.14 |
| Druglikeness | -1.1706 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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