1-[(Z)-(2-bromophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C15H11N3BrF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2-bromophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(2-bromophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C15H11N3BrF3S |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c(cccc1)c1Br)=S)(F)F |
| InChI | InChI=1S/C15H11BrF3N3S/c16-12-7-3-1-5-10(12)9-20-22-14(23)21-13-8-4-2-6-11(13)15(17,18)19/h1-9H,(H2,21,22,23) |
| InChIK | FBQKKZDJVHISSA-UHFFFAOYSA-N |
| TotalMolweight | 402.237 |
| Molweight | 402.237 |
| MonoisotopicMass | 400.980912 |
| CLogP | 5.1657 |
| CLogS | -5.933 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 261.5 |
| Relative PSA | 0.23874 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -6.7475 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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