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

• ChemBase ID: 42516
• Molecular Formular: C5H11IN2S
• Molecular Mass: 258.12371
• Monoisotopic Mass: 257.96876736
• SMILES: C1(=NCCCN1)SC.I
• Canonical SMILES: CSC1=NCCCN1.I
• InChI: InChI=1S/C5H10N2S.HI/c1-8-5-6-3-2-4-7-5;/h2-4H2,1H3,(H,6,7);1H
• InChIKey: RUXGXTKDBJMOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydroiodide
• IUPAC Traditional name: 2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydroiodide
• Synonyms: 2-(Methylsulfanyl)-1,4,5,6-tetrahydropyrimidine hydroiodide; 2-(Methylsulphanyl)-1,4,5,6-tetrahydropyrimidine hydroiodide; 2-(Methylmercapto)-1,4,5,6-tetrahydropyrimidine hydroiodide; 2-(Methylthio)-1,4,5,6-tetrahydropyrimidine hydroiodide

Database IDs

• CAS Number: 5445-73-8
• MDL Number: MFCD00829842
• PubChem SID: 162047279
• PubChem CID: 199998

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

• Melting Point: 138 - 139 °C; 138-139°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%