(E)-3-phenyl-N-[[[2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]carbamothioyl]prop-2-enamide
Formula:C20H16N7O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-[[[2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[[[2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]carbamothioyl]prop-2-enamide |
| MolecularFormula | C20H16N7O2F3S |
| Smiles | O=C(Cn1nnc(-c2c(C(F)(F)F)cccc2)n1)NNC(NC(/C=C/c1ccccc1)=O)=S |
| InChI | InChI=1S/C20H16F3N7O2S/c21-20(22,23)15-9-5-4-8-14(15)18-26-29-30(28-18)12-17(32)25-27-19(33)24-16(31)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,25,32)(H2,24,27,31,33) |
| InChIK | YMIWBIYGFODDOX-UHFFFAOYSA-N |
| TotalMolweight | 475.454 |
| Molweight | 475.454 |
| MonoisotopicMass | 475.103827 |
| CLogP | 2.2888 |
| CLogS | -5.071 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 350.57 |
| Relative PSA | 0.3658 |
| PolarSurfaceArea | 145.92 |
| Druglikeness | -8.8212 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - (E)-3-phenyl-N-[[[2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]carbamothioyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[[[2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]carbamothioyl]prop-2-enamide
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