1-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-3-phenylthiourea
Formula:C18H16N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C18H16N4OS |
| Smiles | Oc(cc1)ccc1-n1c(/C=N\NC(Nc2ccccc2)=S)ccc1 |
| InChI | InChI=1S/C18H16N4OS/c23-17-10-8-15(9-11-17)22-12-4-7-16(22)13-19-21-18(24)20-14-5-2-1-3-6-14/h1-13,23H,(H2,20,21,24) |
| InChIK | KCWQXFJCOCFFPX-UHFFFAOYSA-N |
| TotalMolweight | 336.418 |
| Molweight | 336.418 |
| MonoisotopicMass | 336.104481 |
| CLogP | 3.4854 |
| CLogS | -6.362 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 268.72 |
| Relative PSA | 0.30664 |
| PolarSurfaceArea | 93.67 |
| Druglikeness | 3.687 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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