1-benzyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea
Formula:C15H13N3F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea |
| MolecularFormula | C15H13N3F2S |
| Smiles | Fc(ccc(/C=N\NC(NCc1ccccc1)=S)c1)c1F |
| InChI | InChI=1S/C15H13F2N3S/c16-13-7-6-12(8-14(13)17)10-19-20-15(21)18-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,18,20,21) |
| InChIK | IUFLSBNQWBMIGJ-UHFFFAOYSA-N |
| TotalMolweight | 305.351 |
| Molweight | 305.351 |
| MonoisotopicMass | 305.079823 |
| CLogP | 3.5032 |
| CLogS | -4.765 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 239.87 |
| Relative PSA | 0.26027 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 1.3155 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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