N-[(E)-N-(2,5-dichlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-4-(4-fluorophenyl)piperazine-1-carbothioamide
Formula:C24H21N4O2Cl2FS2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(E)-N-(2,5-dichlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-4-(4-fluorophenyl)piperazine-1-carbothioamide is not a drug-like molecule.
| MolName | N-[(E)-N-(2,5-dichlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-4-(4-fluorophenyl)piperazine-1-carbothioamide |
| MolecularFormula | C24H21N4O2Cl2FS2 |
| Smiles | O=S(c(cc(cc1)Cl)c1Cl)(/N=C(\c1ccccc1)/NC(N(CC1)CCN1c(cc1)ccc1F)=S)=O |
| InChI | InChI=1S/C24H21Cl2FN4O2S2/c25-18-6-11-21(26)22(16-18)35(32,33)29-23(17-4-2-1-3-5-17)28-24(34)31-14-12-30(13-15-31)20-9-7-19(27)8-10-20/h1-11,16H,12-15H2,(H,28,29,34) |
| InChIK | LYWFTRKMDBLBNX-UHFFFAOYSA-N |
| TotalMolweight | 551.493 |
| Molweight | 551.493 |
| MonoisotopicMass | 550.046698 |
| CLogP | 5.6363 |
| CLogS | -6.096 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 387.83 |
| Relative PSA | 0.22342 |
| PolarSurfaceArea | 105.48 |
| Druglikeness | 4.3207 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(E)-N-(2,5-dichlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-4-(4-fluorophenyl)piperazine-1-carbothioamide | 2 - N-[(E)-N-(2,5-dichlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-4-(4-fluorophenyl)piperazine-1-carbothioamide
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