1-[(Z)-[3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
Formula:C23H17N5Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C23H17N5Cl2S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cn(-c2ccccc2)nc1-c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C23H17Cl2N5S/c24-17-11-12-20(21(25)13-17)22-16(15-30(29-22)19-9-5-2-6-10-19)14-26-28-23(31)27-18-7-3-1-4-8-18/h1-15H,(H2,27,28,31) |
| InChIK | FDPTZJVDCWBWRW-UHFFFAOYSA-N |
| TotalMolweight | 466.395 |
| Molweight | 466.395 |
| MonoisotopicMass | 465.058169 |
| CLogP | 5.7232 |
| CLogS | -7.306 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 351.73 |
| Relative PSA | 0.22821 |
| PolarSurfaceArea | 86.33 |
| Druglikeness | 4.0385 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-[(Z)-[3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-[3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
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