1-(2-phenylethyl)-3-[(Z)-quinolin-6-ylmethylideneamino]thiourea
Formula:C19H18N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-phenylethyl)-3-[(Z)-quinolin-6-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-phenylethyl)-3-[(Z)-quinolin-6-ylmethylideneamino]thiourea |
| MolecularFormula | C19H18N4S |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c1cc2cccnc2cc1 |
| InChI | InChI=1S/C19H18N4S/c24-19(21-12-10-15-5-2-1-3-6-15)23-22-14-16-8-9-18-17(13-16)7-4-11-20-18/h1-9,11,13-14H,10,12H2,(H2,21,23,24) |
| InChIK | DOIYAJNKBPULFN-UHFFFAOYSA-N |
| TotalMolweight | 334.446 |
| Molweight | 334.446 |
| MonoisotopicMass | 334.125216 |
| CLogP | 4.0477 |
| CLogS | -4.955 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 274.29 |
| Relative PSA | 0.2676 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 2.842 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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