Bentiamine
[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
Also Known As: Bentiamine|Dibenzoyl thiamine|Dibenzoylthiamine|Bentiamina|Bentiaminum|O,S-Dibenzoylthiamine|Bentiamine [INN]|Bentiaminum [INN-Latin]|Bentiamina [INN-Spanish]|O,S-Bis(benzoyl)thiamine disulfide|Thiamine, O,S-dibenzoyl-, (6CI)|KS-000012N6|4-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-(benzoylthio)pent-3-en-1-yl benzoate|[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate|[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate|[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-benzoylsulfanyl-pent-3-enyl] benzoate|DBT
| Molecular Formula | C26H26N4O4S |
|---|---|
| Molecular Weight | 490.16748 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 490.16748 |
| Monoisotopic Mass | 490.16748 |
| Heavy Atoms | 35 |
| Complexity | 750.0 |
Chemical Identifiers
| CAS Number | 299-88-7 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C |
| InChIKey | AZJUFRDUYTYIHV-UHFFFAOYSA-N |
Product Overview
Bentiamine (CAS 299-88-7), with molecular formula C26H26N4O4S and molecular weight 490.16748 g/mol. IUPAC: [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate.