(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
Formula:C17H20N3O2FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide |
| MolecularFormula | C17H20N3O2FS |
| Smiles | O=C(C1CCCCC1)NNC(NC(/C=C/c(cc1)ccc1F)=O)=S |
| InChI | InChI=1S/C17H20FN3O2S/c18-14-9-6-12(7-10-14)8-11-15(22)19-17(24)21-20-16(23)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,20,23)(H2,19,21,22,24) |
| InChIK | LGHUQRZTSCOJJO-UHFFFAOYSA-N |
| TotalMolweight | 349.429 |
| Molweight | 349.429 |
| MonoisotopicMass | 349.126025 |
| CLogP | 2.1303 |
| CLogS | -4.695 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 276.5 |
| Relative PSA | 0.31993 |
| PolarSurfaceArea | 102.32 |
| Druglikeness | -4.2433 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide | 2 - (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
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