1-[2-[(E)-3-[2-(5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]-3-phenylthiourea
Formula:C37H33N7S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-[2-[(E)-3-[2-(5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]-3-phenylthiourea is not a drug-like molecule.
| MolName | 1-[2-[(E)-3-[2-(5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]-3-phenylthiourea |
| MolecularFormula | C37H33N7S2 |
| Smiles | S=C(Nc1ccccc1)Nc(cccc1)c1SC(/C=C/NNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1 |
| InChI | InChI=1S/C37H33N7S2/c45-37(39-30-21-11-4-12-22-30)40-31-23-13-14-24-33(31)46-32(27-15-5-1-6-16-27)25-26-38-43-36-41-34(28-17-7-2-8-18-28)35(42-44-36)29-19-9-3-10-20-29/h1-26,32,34,38H,(H2,39,40,45)(H2,41,43,44) |
| InChIK | ZJUYMFOFJRHRBN-UHFFFAOYSA-N |
| TotalMolweight | 639.85 |
| Molweight | 639.85 |
| MonoisotopicMass | 639.223883 |
| CLogP | 7.0907 |
| CLogS | -10.067 |
| H Acceptors | 7 |
| H Donors | 5 |
| TotalSurfaceArea | 503.74 |
| Relative PSA | 0.24975 |
| PolarSurfaceArea | 142.26 |
| Druglikeness | 3.7788 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 46 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 10 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 5 |
| Symmetricatoms | 8 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-[2-[(E)-3-[2-(5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]-3-phenylthiourea | 2 - 1-[2-[(E)-3-[2-(5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl)hydrazinyl]-1-phenylprop-2-enyl]sulfanylphenyl]-3-phenylthiourea
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