N-cyclopentyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Formula:C19H28N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-cyclopentyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | N-cyclopentyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C19H28N3S |
| Smiles | S=C(NC1CCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C19H27N3S/c23-19(20-18-10-4-5-11-18)22-15-13-21(14-16-22)12-6-9-17-7-2-1-3-8-17/h1-3,6-9,18H,4-5,10-16H2,(H,20,23)/p+1 |
| InChIK | PIFVVSQZWDKWCN-UHFFFAOYSA-O |
| TotalMolweight | 330.518 |
| Molweight | 330.518 |
| MonoisotopicMass | 330.200392 |
| CLogP | 1.4085 |
| CLogS | -3.065 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 287.91 |
| Relative PSA | 0.21048 |
| PolarSurfaceArea | 51.8 |
| Druglikeness | -0.44775 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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