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

• ChemBase ID: 116571
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C1(=NCCCN1)SCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CSC1=NCCCN1
• InChI: InChI=1S/C11H14N2S/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-9H2,(H,12,13)
• InChIKey: RCBJIUDXQOQJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: 2-(benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
• Synonyms: 2-(benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride

Database IDs

• MDL Number: MFCD01114534
• PubChem SID: 162101617
• PubChem CID: 2806603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.025905944
• LogD (pH = 7.4): 0.6341337
• Log P: 2.4238758
• Molar Refractivity: 61.7939 cm^3
• Polarizability: 23.76436 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.727

Product Information

• Purity: 95+%
• Salt Data: HCl