1-benzyl-3-[(Z)-quinolin-6-ylmethylideneamino]thiourea
Formula:C18H16N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-quinolin-6-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-quinolin-6-ylmethylideneamino]thiourea |
| MolecularFormula | C18H16N4S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cc2cccnc2cc1 |
| InChI | InChI=1S/C18H16N4S/c23-18(20-12-14-5-2-1-3-6-14)22-21-13-15-8-9-17-16(11-15)7-4-10-19-17/h1-11,13H,12H2,(H2,20,22,23) |
| InChIK | GOVXPXOBKVKNBP-UHFFFAOYSA-N |
| TotalMolweight | 320.419 |
| Molweight | 320.419 |
| MonoisotopicMass | 320.109566 |
| CLogP | 3.6176 |
| CLogS | -4.843 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 260.53 |
| Relative PSA | 0.28173 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 2.6555 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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