1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
Formula:C23H26N6OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea |
| MolecularFormula | C23H26N6OS |
| Smiles | S=C(NCCN1CCOCC1)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1 |
| InChI | InChI=1S/C23H26N6OS/c31-23(24-11-12-28-13-15-30-16-14-28)26-25-17-20-18-29(21-9-5-2-6-10-21)27-22(20)19-7-3-1-4-8-19/h1-10,17-18H,11-16H2,(H2,24,26,31) |
| InChIK | QMGXXTWYYRRMTL-UHFFFAOYSA-N |
| TotalMolweight | 434.566 |
| Molweight | 434.566 |
| MonoisotopicMass | 434.188879 |
| CLogP | 2.4713 |
| CLogS | -3.817 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 350.49 |
| Relative PSA | 0.26768 |
| PolarSurfaceArea | 98.8 |
| Druglikeness | 5.4918 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea | 2 - 1-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off