2-(dodecylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydrobromide

• ChemBase ID: 265538
• Molecular Formular: C16H33BrN2S
• Molecular Mass: 365.41562
• Monoisotopic Mass: 364.15478207
• SMILES: C1(=NCCCN1)SCCCCCCCCCCCC.Br
• Canonical SMILES: CCCCCCCCCCCCSC1=NCCCN1.Br
• InChI: InChI=1S/C16H32N2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-15-19-16-17-13-12-14-18-16;/h2-15H2,1H3,(H,17,18);1H
• InChIKey: BNBVWULJVFUQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dodecylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydrobromide
• IUPAC Traditional name: 2-(dodecylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydrobromide
• Synonyms: 2-(dodecylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydrobromide

Database IDs

• MDL Number: MFCD16039996
• PubChem SID: 164321448
• PubChem CID: 47002438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1799562
• LogD (pH = 7.4): 3.7517247
• Log P: 5.579851
• Molar Refractivity: 87.8629 cm^3
• Polarizability: 34.441017 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 5.431

Product Information

• Purity: 95%