7-{[(2-aminoethyl)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one dihydrochloride

• ChemBase ID: 124594
• Molecular Formular: C8H12Cl2N4OS2
• Molecular Mass: 315.24308
• Monoisotopic Mass: 313.98295838
• SMILES: n12c(nc(cc1=O)CSCCN)scn2.Cl.Cl
• Canonical SMILES: NCCSCc1cc(=O)n2c(n1)scn2.Cl.Cl
• InChI: InChI=1S/C8H10N4OS2.2ClH/c9-1-2-14-4-6-3-7(13)12-8(11-6)15-5-10-12;;/h3,5H,1-2,4,9H2;2*1H
• InChIKey: ALJGFXWNVDBGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2-aminoethyl)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one dihydrochloride
• IUPAC Traditional name: 7-{[(2-aminoethyl)sulfanyl]methyl}-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one dihydrochloride
• Synonyms: 7-(((2-aminoethyl)thio)methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one dihydrochloride

Database IDs

• PubChem SID: 162218947
• PubChem CID: 51052020

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7007563
• LogD (pH = 7.4): -1.9299033
• Log P: 0.30420145
• Molar Refractivity: 64.4018 cm^3
• Polarizability: 24.158812 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl