1-[(Z)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C13H10N3F3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C13H10N3F3S2 |
| Smiles | FC(c(cccc1)c1NC(N/N=C\c1cccs1)=S)(F)F |
| InChI | InChI=1S/C13H10F3N3S2/c14-13(15,16)10-5-1-2-6-11(10)18-12(20)19-17-8-9-4-3-7-21-9/h1-8H,(H2,18,19,20) |
| InChIK | KORLDFWYLNKWFQ-UHFFFAOYSA-N |
| TotalMolweight | 329.369 |
| Molweight | 329.369 |
| MonoisotopicMass | 329.026821 |
| CLogP | 4.3071 |
| CLogS | -5.109 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 238.81 |
| Relative PSA | 0.34668 |
| PolarSurfaceArea | 96.75 |
| Druglikeness | -3.0334 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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