4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Formula:C23H27N4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is a drug-like molecule.
| MolName | 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine |
| MolecularFormula | C23H27N4S |
| Smiles | C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1c(c(CCCC2)c2s2)c2ncn1 |
| InChI | InChI=1S/C23H26N4S/c1-2-7-18(8-3-1)9-6-12-26-13-15-27(16-14-26)22-21-19-10-4-5-11-20(19)28-23(21)25-17-24-22/h1-3,6-9,17H,4-5,10-16H2/p+1 |
| InChIK | URSXOZPUDGSUIV-UHFFFAOYSA-O |
| TotalMolweight | 391.561 |
| Molweight | 391.561 |
| MonoisotopicMass | 391.195641 |
| CLogP | 2.5702 |
| CLogS | -5.75 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 319.06 |
| Relative PSA | 0.19883 |
| PolarSurfaceArea | 61.7 |
| Druglikeness | -1.8595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine | 2 - 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
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