(1Z)-1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea
Formula:C15H11N4OCl2F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(1Z)-1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea is a drug-like molecule.
| MolName | (1Z)-1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea |
| MolecularFormula | C15H11N4OCl2F3S |
| Smiles | FC(c1cc(Cl)c(NC(/N=C\NOCc(cc2)ccc2Cl)=S)nc1)(F)F |
| InChI | InChI=1S/C15H11Cl2F3N4OS/c16-11-3-1-9(2-4-11)7-25-23-8-22-14(26)24-13-12(17)5-10(6-21-13)15(18,19)20/h1-6,8H,7H2,(H2,21,22,23,24,26) |
| InChIK | LYMSQBCQPKWKPO-UHFFFAOYSA-N |
| TotalMolweight | 423.245 |
| Molweight | 423.245 |
| MonoisotopicMass | 421.998269 |
| CLogP | 3.8654 |
| CLogS | -6.318 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 296.23 |
| Relative PSA | 0.28154 |
| PolarSurfaceArea | 90.63 |
| Druglikeness | -7.41 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (1Z)-1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea | 2 - (1Z)-1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thiourea
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