1-benzyl-3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]thiourea
Formula:C19H16N3OClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-benzyl-3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]thiourea |
| MolecularFormula | C19H16N3OClS2 |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(o1)ccc1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C19H16ClN3OS2/c20-15-6-9-17(10-7-15)26-18-11-8-16(24-18)13-22-23-19(25)21-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,21,23,25) |
| InChIK | GQPFSITWAISRMD-UHFFFAOYSA-N |
| TotalMolweight | 401.941 |
| Molweight | 401.941 |
| MonoisotopicMass | 401.042329 |
| CLogP | 5.0148 |
| CLogS | -6.104 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 309.53 |
| Relative PSA | 0.30378 |
| PolarSurfaceArea | 106.95 |
| Druglikeness | 5.1133 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73077 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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