3-({[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamothioyl}sulfanyl)-4-oxopentyl acetate

• ChemBase ID: 178505
• Molecular Formular: C14H20N4O3S2
• Molecular Mass: 356.4636
• Monoisotopic Mass: 356.09768252
• SMILES: c1(nc(c(cn1)CNC(=S)SC(CCOC(=O)C)C(=O)C)N)C
• Canonical SMILES: CC(=O)OCCC(C(=O)C)SC(=S)NCc1cnc(nc1N)C
• InChI: InChI=1S/C14H20N4O3S2/c1-8(19)12(4-5-21-10(3)20)23-14(22)17-7-11-6-16-9(2)18-13(11)15/h6,12H,4-5,7H2,1-3H3,(H,17,22)(H2,15,16,18)
• InChIKey: KGQSETSDUBYCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamothioyl}sulfanyl)-4-oxopentyl acetate
• IUPAC Traditional name: 3-({[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamothioyl}sulfanyl)-4-oxopentyl acetate
• Synonyms: [(4-Amino-2-methyl-5-pyrimidinyl)methyl]carbamodithioic Acid 1-[2-(Acetyloxy)ethyl]-2-oxopropyl Ester; Thiamine Thiocarbamate

Database IDs

• CAS Number: 89285-03-0
• PubChem SID: 164234415
• PubChem CID: 56843577

CALCULATED PROPERTIES

• Acid pKa: 7.244781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30820575
• LogD (pH = 7.4): 0.73351187
• Log P: 0.8593748
• Molar Refractivity: 96.0258 cm^3
• Polarizability: 36.54794 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T344090

Thiamine (T344185) impurity.