1-benzyl-3-(3,4-dichlorophenyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Formula:C21H16N4O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-(3,4-dichlorophenyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-(3,4-dichlorophenyl)-1-[(Z)-(3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C21H16N4O2Cl2S |
| Smiles | [O-][N+](c1cccc(/C=N\N(Cc2ccccc2)C(Nc(cc2)cc(Cl)c2Cl)=S)c1)=O |
| InChI | InChI=1S/C21H16Cl2N4O2S/c22-19-10-9-17(12-20(19)23)25-21(30)26(14-15-5-2-1-3-6-15)24-13-16-7-4-8-18(11-16)27(28)29/h1-13H,14H2,(H,25,30) |
| InChIK | KBKCHYYJADSMHI-UHFFFAOYSA-N |
| TotalMolweight | 459.356 |
| Molweight | 459.356 |
| MonoisotopicMass | 458.0371 |
| CLogP | 5.3377 |
| CLogS | -7.071 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 340.28 |
| Relative PSA | 0.24962 |
| PolarSurfaceArea | 105.54 |
| Druglikeness | -1.6226 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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