N-[(E)-3-phenylprop-2-enyl]benzenecarbothioamide
Formula:C16H15NS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-3-phenylprop-2-enyl]benzenecarbothioamide is a drug-like molecule.
| MolName | N-[(E)-3-phenylprop-2-enyl]benzenecarbothioamide |
| MolecularFormula | C16H15NS |
| Smiles | S=C(c1ccccc1)NC/C=C/c1ccccc1 |
| InChI | InChI=1S/C16H15NS/c18-16(15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2,(H,17,18) |
| InChIK | AINXASMLWHNWSZ-UHFFFAOYSA-N |
| TotalMolweight | 253.368 |
| Molweight | 253.368 |
| MonoisotopicMass | 253.092519 |
| CLogP | 3.9756 |
| CLogS | -3.391 |
| H Acceptors | 1 |
| H Donors | 1 |
| TotalSurfaceArea | 217.45 |
| Relative PSA | 0.18147 |
| PolarSurfaceArea | 44.12 |
| Druglikeness | 0.10973 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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