[(Z)-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea
Formula:C8H6N4ClF3S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:low
[(Z)-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea |
| MolecularFormula | C8H6N4ClF3S |
| Smiles | NC(N/N=C\c(ncc(C(F)(F)F)c1)c1Cl)=S |
| InChI | InChI=1S/C8H6ClF3N4S/c9-5-1-4(8(10,11)12)2-14-6(5)3-15-16-7(13)17/h1-3H,(H3,13,16,17) |
| InChIK | WSXXMOKRJVTMCX-UHFFFAOYSA-N |
| TotalMolweight | 282.677 |
| Molweight | 282.677 |
| MonoisotopicMass | 281.995377 |
| CLogP | 2.0394 |
| CLogS | -3.641 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 194.35 |
| Relative PSA | 0.39727 |
| PolarSurfaceArea | 95.39 |
| Druglikeness | -4.89 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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