KKE
Summary
| Name: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea |
| Formula: | C14 H14 B N2 O3 S |
| Formal charge: | 1 |
| Formula weight: | 301.149 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H14BN2O3S/c18-15(19)13-8-12(7-6-10(13)9-20-15)17-14(21)16-11-4-2-1-3-5-11/h1-8,18-19H,9H2,(H2,16,17,21)/q+1 |
| InChIKey | InChI | 1.03 | VRVPPCOJDHKCRT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12 |
| SMILES | CACTVS | 3.385 | O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O |
