1,3-bis[(Z)-(4-cyanophenyl)methylideneamino]thiourea
Formula:C17H12N6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1,3-bis[(Z)-(4-cyanophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1,3-bis[(Z)-(4-cyanophenyl)methylideneamino]thiourea |
| MolecularFormula | C17H12N6S |
| Smiles | N#Cc1ccc(/C=N\NC(N/N=C\c(cc2)ccc2C#N)=S)cc1 |
| InChI | InChI=1S/C17H12N6S/c18-9-13-1-5-15(6-2-13)11-20-22-17(24)23-21-12-16-7-3-14(10-19)4-8-16/h1-8,11-12H,(H2,22,23,24) |
| InChIK | AKAXCTKVFFLLHK-UHFFFAOYSA-N |
| TotalMolweight | 332.39 |
| Molweight | 332.39 |
| MonoisotopicMass | 332.084414 |
| CLogP | 3.6579 |
| CLogS | -6.46 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 281.59 |
| Relative PSA | 0.35889 |
| PolarSurfaceArea | 128.45 |
| Druglikeness | -2.2226 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.79167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 13 |
| StereoCon |
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1 - 1,3-bis[(Z)-(4-cyanophenyl)methylideneamino]thiourea | 2 - 1,3-bis[(Z)-(4-cyanophenyl)methylideneamino]thiourea
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