[(Z)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea
Formula:C20H18N6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C20H18N6S |
| Smiles | NC(N/N=C\c1cn(CCC#N)nc1-c(cc1)ccc1-c1ccccc1)=S |
| InChI | InChI=1S/C20H18N6S/c21-11-4-12-26-14-18(13-23-24-20(22)27)19(25-26)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2,(H3,22,24,27) |
| InChIK | PWIXYBHTQMQRBX-UHFFFAOYSA-N |
| TotalMolweight | 374.471 |
| Molweight | 374.471 |
| MonoisotopicMass | 374.131364 |
| CLogP | 2.9597 |
| CLogS | -5.952 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 307.42 |
| Relative PSA | 0.31761 |
| PolarSurfaceArea | 124.11 |
| Druglikeness | -2.4368 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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