1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-quinolin-8-ylthiourea
Formula:C18H14N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-quinolin-8-ylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-quinolin-8-ylthiourea |
| MolecularFormula | C18H14N4O2S |
| Smiles | S=C(Nc1cccc2cccnc12)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C18H14N4O2S/c25-18(21-14-5-1-3-13-4-2-8-19-17(13)14)22-20-10-12-6-7-15-16(9-12)24-11-23-15/h1-10H,11H2,(H2,21,22,25) |
| InChIK | TVQUHDXLPTTXQW-UHFFFAOYSA-N |
| TotalMolweight | 350.401 |
| Molweight | 350.401 |
| MonoisotopicMass | 350.083746 |
| CLogP | 4.0196 |
| CLogS | -5.738 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 267.03 |
| Relative PSA | 0.34977 |
| PolarSurfaceArea | 99.86 |
| Druglikeness | 2.008 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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