1-(2,3-dimethylphenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
Formula:C22H24N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2,3-dimethylphenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2,3-dimethylphenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea |
| MolecularFormula | C22H24N4S |
| Smiles | Cc1ccc(Cn2c(/C=N\NC(Nc3c(C)c(C)ccc3)=S)ccc2)cc1 |
| InChI | InChI=1S/C22H24N4S/c1-16-9-11-19(12-10-16)15-26-13-5-7-20(26)14-23-25-22(27)24-21-8-4-6-17(2)18(21)3/h4-14H,15H2,1-3H3,(H2,24,25,27) |
| InChIK | DLUDSJMZWFMLQJ-UHFFFAOYSA-N |
| TotalMolweight | 376.527 |
| Molweight | 376.527 |
| MonoisotopicMass | 376.172166 |
| CLogP | 4.8907 |
| CLogS | -4.854 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 312.91 |
| Relative PSA | 0.22147 |
| PolarSurfaceArea | 73.44 |
| Druglikeness | 4.616 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-(2,3-dimethylphenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea | 2 - 1-(2,3-dimethylphenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
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