1-[(Z)-naphthalen-1-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C19H14N3F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-naphthalen-1-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C19H14N3F3S |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c1cccc2ccccc12)=S)(F)F |
| InChI | InChI=1S/C19H14F3N3S/c20-19(21,22)16-10-3-4-11-17(16)24-18(26)25-23-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H2,24,25,26) |
| InChIK | DTPREMVBRORVCG-UHFFFAOYSA-N |
| TotalMolweight | 373.401 |
| Molweight | 373.401 |
| MonoisotopicMass | 373.086051 |
| CLogP | 5.6349 |
| CLogS | -6.705 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 277.47 |
| Relative PSA | 0.225 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -4.9575 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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