1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-fluorophenyl)thiourea
Formula:C15H12N3O2FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-fluorophenyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-fluorophenyl)thiourea |
| MolecularFormula | C15H12N3O2FS |
| Smiles | Fc(cc1)ccc1NC(N/N=C\c(cc1)cc2c1OCO2)=S |
| InChI | InChI=1S/C15H12FN3O2S/c16-11-2-4-12(5-3-11)18-15(22)19-17-8-10-1-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,18,19,22) |
| InChIK | PCUPFSYVZCGPGM-UHFFFAOYSA-N |
| TotalMolweight | 317.343 |
| Molweight | 317.343 |
| MonoisotopicMass | 317.063425 |
| CLogP | 3.8044 |
| CLogS | -5.346 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 240.02 |
| Relative PSA | 0.34343 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | 0.66795 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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