[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]thiourea
Formula:C13H11N4OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]thiourea |
| MolecularFormula | C13H11N4OF3S |
| Smiles | NC(N/N=C\c1cccn1-c(cc1)ccc1OC(F)(F)F)=S |
| InChI | InChI=1S/C13H11F3N4OS/c14-13(15,16)21-11-5-3-9(4-6-11)20-7-1-2-10(20)8-18-19-12(17)22/h1-8H,(H3,17,19,22) |
| InChIK | YCLZDTLGRFLMJO-UHFFFAOYSA-N |
| TotalMolweight | 328.317 |
| Molweight | 328.317 |
| MonoisotopicMass | 328.060565 |
| CLogP | 2.8699 |
| CLogS | -6.258 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 239.13 |
| Relative PSA | 0.34755 |
| PolarSurfaceArea | 96.66 |
| Druglikeness | -4.3631 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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