1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
Formula:C15H10N4F6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea |
| MolecularFormula | C15H10N4F6S |
| Smiles | FC(c1cc(NC(N/N=C\c2ncccc2)=S)cc(C(F)(F)F)c1)(F)F |
| InChI | InChI=1S/C15H10F6N4S/c16-14(17,18)9-5-10(15(19,20)21)7-12(6-9)24-13(26)25-23-8-11-3-1-2-4-22-11/h1-8H,(H2,24,25,26) |
| InChIK | BTYMNVZPZXXQES-UHFFFAOYSA-N |
| TotalMolweight | 392.326 |
| Molweight | 392.326 |
| MonoisotopicMass | 392.053034 |
| CLogP | 4.3419 |
| CLogS | -5.106 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 271.09 |
| Relative PSA | 0.27076 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -4.9575 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53846 |
| 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 | 3 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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