| Molecular Formula | C23H21N5O3S |
| Canonicalized Compound | 1 |
| Compound Complexity | 678 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Rotatable Bond Count | 3 |
| Allowed IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide |
| CAS-like Style IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzofuro[3,2-d]pyrimidinyl)-1-piperazinecarbothioamide |
| Markup IUPAC Name | <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide |
| Preferred IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide |
| Systematic IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide |
| Traditional IUPAC Name | 4-(benzofuro[3,2-d]pyrimidin-4-yl)-N-piperonyl-piperazine-1-carbothioamide |
| Standard InChI | InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) |
| Standard InChIKey | FOFDIMHVKGYHRU-UHFFFAOYSA-N |
| XLogP3-AA Log P | 3.5 |
| Exact Mass | 447.13651072 |
| Molecular Weight | 447.5 |
| Canonical SMILES | C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6 |
| Isomeric SMILES | C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6 |
| Polar Surface Area Topological | 108 |
| MonoIsotopic Weight | 447.13651072 |
| Chemical Structure |  |
| Class | Specialty Materials |
