1-(2-fluorophenyl)-3-[(Z)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
Formula:C19H16N4F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-fluorophenyl)-3-[(Z)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-fluorophenyl)-3-[(Z)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea |
| MolecularFormula | C19H16N4F2S |
| Smiles | Fc1ccc(Cn2c(/C=N\NC(Nc(cccc3)c3F)=S)ccc2)cc1 |
| InChI | InChI=1S/C19H16F2N4S/c20-15-9-7-14(8-10-15)13-25-11-3-4-16(25)12-22-24-19(26)23-18-6-2-1-5-17(18)21/h1-12H,13H2,(H2,23,24,26) |
| InChIK | KFVKKZRHKUXZPN-UHFFFAOYSA-N |
| TotalMolweight | 370.426 |
| Molweight | 370.426 |
| MonoisotopicMass | 370.106372 |
| CLogP | 4.0606 |
| CLogS | -4.45 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 288.83 |
| Relative PSA | 0.23993 |
| PolarSurfaceArea | 73.44 |
| Druglikeness | 3.3451 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-(2-fluorophenyl)-3-[(Z)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea | 2 - 1-(2-fluorophenyl)-3-[(Z)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
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