N-[(4-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Formula:C21H25N3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(4-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | N-[(4-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C21H25N3ClS |
| Smiles | S=C(NCc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C21H24ClN3S/c22-20-10-8-19(9-11-20)17-23-21(26)25-15-13-24(14-16-25)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2,(H,23,26)/p+1 |
| InChIK | XLNJMHRTNYTNBI-UHFFFAOYSA-O |
| TotalMolweight | 386.97 |
| Molweight | 386.97 |
| MonoisotopicMass | 386.145769 |
| CLogP | 2.2189 |
| CLogS | -3.82 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 322.81 |
| Relative PSA | 0.18773 |
| PolarSurfaceArea | 51.8 |
| Druglikeness | 1.6023 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.73077 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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