1-[(Z)-(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C15H11N4O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C15H11N4O2F3S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(Nc2c(C(F)(F)F)cccc2)=S)c1)=O |
| InChI | InChI=1S/C15H11F3N4O2S/c16-15(17,18)12-6-1-2-7-13(12)20-14(25)21-19-9-10-4-3-5-11(8-10)22(23)24/h1-9H,(H2,20,21,25) |
| InChIK | KXIKVFCYBNYOKO-UHFFFAOYSA-N |
| TotalMolweight | 368.338 |
| Molweight | 368.338 |
| MonoisotopicMass | 368.05548 |
| CLogP | 3.5189 |
| CLogS | -5.559 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 266.54 |
| Relative PSA | 0.34835 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -10.223 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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