WHK
Summary
| Name: | 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea |
| Formula: | C16 H18 B N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 329.202 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23) |
| InChIKey | InChI | 1.06 | KMRYUJCFQYONOL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12 |
| SMILES | CACTVS | 3.385 | O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O |
