1-phenyl-3-[(Z)-[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
Formula:C22H20N6S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-phenyl-3-[(Z)-[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-phenyl-3-[(Z)-[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea |
| MolecularFormula | C22H20N6S2 |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1ccc(/C=N\NC(Nc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C22H20N6S2/c29-21(25-19-7-3-1-4-8-19)27-23-15-17-11-13-18(14-12-17)16-24-28-22(30)26-20-9-5-2-6-10-20/h1-16H,(H2,25,27,29)(H2,26,28,30) |
| InChIK | TWESZBIYFUDTCI-UHFFFAOYSA-N |
| TotalMolweight | 432.575 |
| Molweight | 432.575 |
| MonoisotopicMass | 432.119084 |
| CLogP | 5.5248 |
| CLogS | -7.026 |
| H Acceptors | 6 |
| H Donors | 4 |
| TotalSurfaceArea | 353.56 |
| Relative PSA | 0.35315 |
| PolarSurfaceArea | 137.02 |
| Druglikeness | 2.2325 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 18 |
| StereoCon |
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1 - 1-phenyl-3-[(Z)-[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea | 2 - 1-phenyl-3-[(Z)-[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
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