1,3-bis[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]thiourea
Formula:C19H18N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1,3-bis[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1,3-bis[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]thiourea |
| MolecularFormula | C19H18N4O4S |
| Smiles | S=C(N/N=C\c(cc1)cc2c1OCCO2)N/N=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C19H18N4O4S/c28-19(22-20-11-13-1-3-15-17(9-13)26-7-5-24-15)23-21-12-14-2-4-16-18(10-14)27-8-6-25-16/h1-4,9-12H,5-8H2,(H2,22,23,28) |
| InChIK | PCSXWLQNVIVWSN-UHFFFAOYSA-N |
| TotalMolweight | 398.442 |
| Molweight | 398.442 |
| MonoisotopicMass | 398.104876 |
| CLogP | 3.9443 |
| CLogS | -5.278 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 306.21 |
| Relative PSA | 0.3721 |
| PolarSurfaceArea | 117.79 |
| Druglikeness | -5.2701 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 13 |
| StereoCon |
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