N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide
Formula:C20H26N8OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide is a drug-like molecule.
| MolName | N-[(E)-[amino-(6-morpholin-4-ylpyrazin-2-yl)methylidene]amino]-4-phenylpiperazine-1-carbothioamide |
| MolecularFormula | C20H26N8OS |
| Smiles | N/C(/c1nc(N2CCOCC2)cnc1)=N/NC(N(CC1)CCN1c1ccccc1)=S |
| InChI | InChI=1S/C20H26N8OS/c21-19(17-14-22-15-18(23-17)27-10-12-29-13-11-27)24-25-20(30)28-8-6-26(7-9-28)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H2,21,24)(H,25,30) |
| InChIK | RTLRRYKGIKLSSG-UHFFFAOYSA-N |
| TotalMolweight | 426.547 |
| Molweight | 426.547 |
| MonoisotopicMass | 426.195027 |
| CLogP | 0.9502 |
| CLogS | -2.693 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 330.18 |
| Relative PSA | 0.32961 |
| PolarSurfaceArea | 127.23 |
| Druglikeness | 4.2261 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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