1,3-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
Formula:C17H14N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1,3-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1,3-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea |
| MolecularFormula | C17H14N4O4S |
| Smiles | S=C(N/N=C\c(cc1)cc2c1OCO2)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H14N4O4S/c26-17(20-18-7-11-1-3-13-15(5-11)24-9-22-13)21-19-8-12-2-4-14-16(6-12)25-10-23-14/h1-8H,9-10H2,(H2,20,21,26) |
| InChIK | JSJJJQZUCHRWIY-UHFFFAOYSA-N |
| TotalMolweight | 370.388 |
| Molweight | 370.388 |
| MonoisotopicMass | 370.073576 |
| CLogP | 4.2095 |
| CLogS | -6.336 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 278.69 |
| Relative PSA | 0.40884 |
| PolarSurfaceArea | 117.79 |
| Druglikeness | 1.8213 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 12 |
| StereoCon |
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