2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine

• ChemBase ID: 116572
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C1(=NCCCN1)SC
• Canonical SMILES: CSC1=NCCCN1
• InChI: InChI=1S/C5H10N2S/c1-8-5-6-3-2-4-7-5/h2-4H2,1H3,(H,6,7)
• InChIKey: LNIWJQUFHYHVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine
• Synonyms: 2-(methylthio)-1,4,5,6-tetrahydropyrimidine hydroiodide

Database IDs

• MDL Number: MFCD00829842
• PubChem SID: 162102232
• PubChem CID: 199999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5979846
• LogD (pH = 7.4): -1.0522342
• Log P: 0.80318075
• Molar Refractivity: 37.1321 cm^3
• Polarizability: 14.159677 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.939

Product Information

• Purity: 95+%
• Salt Data: HI