[(Z)-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
Formula:C13H11N4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea |
| MolecularFormula | C13H11N4F3S |
| Smiles | NC(N/N=C\c1cccn1-c1ccc(C(F)(F)F)cc1)=S |
| InChI | InChI=1S/C13H11F3N4S/c14-13(15,16)9-3-5-10(6-4-9)20-7-1-2-11(20)8-18-19-12(17)21/h1-8H,(H3,17,19,21) |
| InChIK | NCHNXPKVSBVSBC-UHFFFAOYSA-N |
| TotalMolweight | 312.318 |
| Molweight | 312.318 |
| MonoisotopicMass | 312.06565 |
| CLogP | 2.6192 |
| CLogS | -6.013 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 229.13 |
| Relative PSA | 0.31908 |
| PolarSurfaceArea | 87.43 |
| Druglikeness | -3.4278 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| 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 | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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