1-(4-chlorophenyl)-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea
Formula:C14H10N3ClF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-chlorophenyl)-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-chlorophenyl)-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H10N3ClF2S |
| Smiles | Fc(ccc(/C=N\NC(Nc(cc1)ccc1Cl)=S)c1)c1F |
| InChI | InChI=1S/C14H10ClF2N3S/c15-10-2-4-11(5-3-10)19-14(21)20-18-8-9-1-6-12(16)13(17)7-9/h1-8H,(H2,19,20,21) |
| InChIK | ZCGZZJFCRRTKSY-UHFFFAOYSA-N |
| TotalMolweight | 325.769 |
| Molweight | 325.769 |
| MonoisotopicMass | 325.0252 |
| CLogP | 4.3998 |
| CLogS | -5.685 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 241.53 |
| Relative PSA | 0.25848 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 0.92359 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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