2-[(3-aminopropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine hydrobromide

• ChemBase ID: 12698
• Molecular Formular: C7H16BrN3S
• Molecular Mass: 254.19104
• Monoisotopic Mass: 253.02483053
• SMILES: C1CNC(=NC1)SCCCN.Br
• Canonical SMILES: NCCCSC1=NCCCN1.Br
• InChI: InChI=1S/C7H15N3S.BrH/c8-3-1-6-11-7-9-4-2-5-10-7;/h1-6,8H2,(H,9,10);1H
• InChIKey: RMGSJXDDWDZLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine hydrobromide
• IUPAC Traditional name: 2-[(3-aminopropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine hydrobromide
• Synonyms: 3-(1,4,5,6-Tetrahydro-pyrimidin-2-ylsulfanyl)-propylamine hydrobromide

Database IDs

• CAS Number: 435345-26-9
• MDL Number: MFCD06801309
• PubChem SID: 160976005
• PubChem CID: 6602989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.451549
• LogD (pH = 7.4): -4.2402
• Log P: -0.03762128
• Molar Refractivity: 49.9965 cm^3
• Polarizability: 19.369238 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false