| CAS Number | 850589-35-4 |
| Catalog Number | AG00IDIU(AGN-PC-0WP1OJ) |
| Chemical Name | 4-Boronophenylthiocarboxamide |
| IUPAC Name | (4-carbamothioylphenyl)boronic acid |
| InChI | InChI=1S/C7H8BNO2S/c9-7(12)5-1-3-6(4-2-5)8(10)11/h1-4,10-11H,(H2,9,12) |
| InChI Key | BZXPJWPWXCURIQ-UHFFFAOYSA-N |
| MDL Number | MFCD22115338 |
| Molecular Formula | C7H8BNO2S |
| Molecular Weight | 181.0199 |
| SMILES | OB(c1ccc(cc1)C(=S)N)O |
| Synonyms | 4-Boronophenylthiocarboxamide,
850589-35-4,
|
| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.016g/mol |
| Monoisotopic Mass | 181.037g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 98.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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