N-(2H-1,3-benzodioxol-5-yl)-N'-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea
Chemical Structure Depiction of
N-(2H-1,3-benzodioxol-5-yl)-N'-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea
N-(2H-1,3-benzodioxol-5-yl)-N'-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea
Compound characteristics
| Compound ID: | C301-8814 |
| Compound Name: | N-(2H-1,3-benzodioxol-5-yl)-N'-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea |
| Molecular Weight: | 488.5 |
| Molecular Formula: | C18 H16 N8 O5 S2 |
| Smiles: | CN1C(c2c(nc(n2C)Sc2nnc(NC(Nc3ccc4c(c3)OCO4)=O)s2)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.515 |
| logD: | 3.5149 |
| logSw: | -3.8107 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 116.421 |
| InChI Key: | FJXAADOTXQTASR-UHFFFAOYSA-N |