3-benzyl-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydroiodide

• ChemBase ID: 178389
• Molecular Formular: C11H16IN3S
• Molecular Mass: 349.23431
• Monoisotopic Mass: 349.01096653
• SMILES: N1C(=NCN(C1)Cc1ccccc1)SC.I
• Canonical SMILES: CSC1=NCN(CN1)Cc1ccccc1.I
• InChI: InChI=1S/C11H15N3S.HI/c1-15-11-12-8-14(9-13-11)7-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3,(H,12,13);1H
• InChIKey: HJIHGJMBPQDZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydroiodide
• IUPAC Traditional name: 1-benzyl-4-(methylsulfanyl)-3,6-dihydro-2H-1,3,5-triazine hydroiodide
• Synonyms: 1-Benzyl-1,2,3,6-tetrahydro-4-(methylthio)-1,3,5-triazine Hydriodide; 1,2,3,6-Tetrahydro-4-(methylthio)-1-(phenylmethyl)-1,3,5-triazine Hydroiodide

Database IDs

• CAS Number: 1174907-03-9
• PubChem SID: 164234299
• PubChem CID: 2806873

CALCULATED PROPERTIES

• Acid pKa: 17.954681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7563628
• LogD (pH = 7.4): 2.664061
• Log P: 2.7065406
• Molar Refractivity: 64.5174 cm^3
• Polarizability: 25.286497 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true