N-cyclohexyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Formula:C20H30N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-cyclohexyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | N-cyclohexyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C20H30N3S |
| Smiles | S=C(NC1CCCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C20H29N3S/c24-20(21-19-11-5-2-6-12-19)23-16-14-22(15-17-23)13-7-10-18-8-3-1-4-9-18/h1,3-4,7-10,19H,2,5-6,11-17H2,(H,21,24)/p+1 |
| InChIK | KYBVUVYEFVLZDT-UHFFFAOYSA-O |
| TotalMolweight | 344.545 |
| Molweight | 344.545 |
| MonoisotopicMass | 344.216042 |
| CLogP | 1.7505 |
| CLogS | -3.335 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 301.67 |
| Relative PSA | 0.20088 |
| PolarSurfaceArea | 51.8 |
| Druglikeness | -3.2141 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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