1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
Formula:C14H10N4ClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea |
| MolecularFormula | C14H10N4ClF3S |
| Smiles | FC(c(cc1)cc(NC(N/N=C\c2cnccc2)=S)c1Cl)(F)F |
| InChI | InChI=1S/C14H10ClF3N4S/c15-11-4-3-10(14(16,17)18)6-12(11)21-13(23)22-20-8-9-2-1-5-19-7-9/h1-8H,(H2,21,22,23) |
| InChIK | MIRVNLPHGQCKLR-UHFFFAOYSA-N |
| TotalMolweight | 358.774 |
| Molweight | 358.774 |
| MonoisotopicMass | 358.026677 |
| CLogP | 4.0456 |
| CLogS | -5.04 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 257.05 |
| Relative PSA | 0.28555 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -4.9264 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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