5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione

• ChemBase ID: 113342
• Molecular Formular: C8H18N4S
• Molecular Mass: 202.32032
• Monoisotopic Mass: 202.1252176
• SMILES: C1(=S)NCN(CN1)CCCN(C)C
• Canonical SMILES: CN(CCCN1CNC(=S)NC1)C
• InChI: InChI=1S/C8H18N4S/c1-11(2)4-3-5-12-6-9-8(13)10-7-12/h3-7H2,1-2H3,(H2,9,10,13)
• InChIKey: ZTXHKEFNJGYORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione
• IUPAC Traditional name: 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione
• Synonyms: 5-[3-(Dimethylamino)propyl]-1,3,5-triazinane-2-thione

Database IDs

• MDL Number: MFCD00522194
• PubChem SID: 162097840
• PubChem CID: 741677

CALCULATED PROPERTIES

• Acid pKa: 11.669211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3027298
• LogD (pH = 7.4): -2.1545882
• Log P: 0.119313575
• Molar Refractivity: 59.4805 cm^3
• Polarizability: 23.503916 Å^3
• Polar Surface Area: 30.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.227

Product Information

• Purity: 95+%