(E)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
Formula:C17H13N2OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C17H13N2OF3S |
| Smiles | O=C(/C=C/c1ccccc1)NC(Nc1ccc(C(F)(F)F)cc1)=S |
| InChI | InChI=1S/C17H13F3N2OS/c18-17(19,20)13-7-9-14(10-8-13)21-16(24)22-15(23)11-6-12-4-2-1-3-5-12/h1-11H,(H2,21,22,23,24) |
| InChIK | LTBXHNYMXNCGAA-UHFFFAOYSA-N |
| TotalMolweight | 350.363 |
| Molweight | 350.363 |
| MonoisotopicMass | 350.070067 |
| CLogP | 4.167 |
| CLogS | -4.821 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 262.36 |
| Relative PSA | 0.24379 |
| PolarSurfaceArea | 73.22 |
| Druglikeness | -7.7483 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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