1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C16H12N3O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C16H12N3O2F3S |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c(cc1)cc2c1OCO2)=S)(F)F |
| InChI | InChI=1S/C16H12F3N3O2S/c17-16(18,19)11-3-1-2-4-12(11)21-15(25)22-20-8-10-5-6-13-14(7-10)24-9-23-13/h1-8H,9H2,(H2,21,22,25) |
| InChIK | NMNBIMJVGGZJJJ-UHFFFAOYSA-N |
| TotalMolweight | 367.35 |
| Molweight | 367.35 |
| MonoisotopicMass | 367.060231 |
| CLogP | 4.5519 |
| CLogS | -5.81 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 263.13 |
| Relative PSA | 0.31327 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -5.182 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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