(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]prop-2-enamide
Formula:C24H20N5OCl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C24H20N5OCl3S |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc(cc1)ccc1/N=N/c1ccccc1)=S |
| InChI | InChI=1S/C24H20Cl3N5OS/c25-24(26,27)22(29-21(33)16-11-17-7-3-1-4-8-17)30-23(34)28-18-12-14-20(15-13-18)32-31-19-9-5-2-6-10-19/h1-16,22H,(H,29,33)(H2,28,30,34)/t22-/m0/s1 |
| InChIK | JUOLCLNTCNALHM-QFIPXVFZSA-N |
| TotalMolweight | 532.882 |
| Molweight | 532.882 |
| MonoisotopicMass | 531.045411 |
| CLogP | 6.6177 |
| CLogS | -7.842 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 396.31 |
| Relative PSA | 0.24839 |
| PolarSurfaceArea | 109.97 |
| Druglikeness | -4.6438 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | azo; methanediamine; thio-amide/urea |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]prop-2-enamide
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