KL5
Summary
| Name: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea |
| Formula: | C15 H16 B N2 O3 S |
| Formal charge: | -1 |
| Formula weight: | 315.175 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1 |
| InChIKey | InChI | 1.03 | PURMMQOEOOZDEQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12 |
| SMILES | CACTVS | 3.385 | O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O |
