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

• ChemBase ID: 168761
• Molecular Formular: C6H13N3S
• Molecular Mass: 159.25252
• Monoisotopic Mass: 159.08301843
• SMILES: N1C(=NCN(C1)CC)SC
• Canonical SMILES: CCN1CNC(=NC1)SC
• InChI: InChI=1S/C6H13N3S/c1-3-9-4-7-6(10-2)8-5-9/h3-5H2,1-2H3,(H,7,8)
• InChIKey: CFMRGIFJEUBJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine
• IUPAC Traditional name: 1-ethyl-4-(methylsulfanyl)-3,6-dihydro-2H-1,3,5-triazine
• Synonyms: 1-Ethyl-1,2,3,6-tetrahydro-4-(methylthio)-1,3,5-triazine Hydroiodide

Database IDs

• CAS Number: 1189289-64-2
• PubChem SID: 162262893
• PubChem CID: 3773099

CALCULATED PROPERTIES

• Acid pKa: 18.25357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37560603
• LogD (pH = 7.4): 1.2949585
• Log P: 1.3388754
• Molar Refractivity: 44.6534 cm^3
• Polarizability: 17.528286 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true