(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enethioamide
Formula:C25H20N4S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enethioamide |
| MolecularFormula | C25H20N4S |
| Smiles | NC(/C(/C#N)=C/c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1)=S |
| InChI | InChI=1S/C25H20N4S/c26-17-21(25(27)30)15-18-11-13-22(14-12-18)29-24(20-9-5-2-6-10-20)16-23(28-29)19-7-3-1-4-8-19/h1-15,24H,16H2,(H2,27,30)/t24-/m0/s1 |
| InChIK | DCRRKTUEJIFLTO-DEOSSOPVSA-N |
| TotalMolweight | 408.528 |
| Molweight | 408.528 |
| MonoisotopicMass | 408.140866 |
| CLogP | 4.8635 |
| CLogS | -6.217 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 326.46 |
| Relative PSA | 0.22021 |
| PolarSurfaceArea | 97.5 |
| Druglikeness | -1.6406 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enethioamide | 2 - (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enethioamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off