1-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C26H18N5OF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C26H18N5OF3S |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c1cn(-c2ccccc2)nc1-c1cc(cccc2)c2o1)=S)(F)F |
| InChI | InChI=1S/C26H18F3N5OS/c27-26(28,29)20-11-5-6-12-21(20)31-25(36)32-30-15-18-16-34(19-9-2-1-3-10-19)33-24(18)23-14-17-8-4-7-13-22(17)35-23/h1-16H,(H2,31,32,36) |
| InChIK | LDQWOZQCOYKJGL-UHFFFAOYSA-N |
| TotalMolweight | 505.523 |
| Molweight | 505.523 |
| MonoisotopicMass | 505.118414 |
| CLogP | 5.9021 |
| CLogS | -7.463 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 374.64 |
| Relative PSA | 0.25192 |
| PolarSurfaceArea | 99.47 |
| Druglikeness | -3.1963 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea | 2 - 1-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
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