6-amino-4-ethyl-1,2-dihydro-1,3,5-triazine-2-thione

• ChemBase ID: 245573
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n1c(=S)[nH]c(nc1CC)N
• Canonical SMILES: CCc1nc(N)[nH]c(=S)n1
• InChI: InChI=1S/C5H8N4S/c1-2-3-7-4(6)9-5(10)8-3/h2H2,1H3,(H3,6,7,8,9,10)
• InChIKey: LDRYAKALGSPNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-ethyl-1,2-dihydro-1,3,5-triazine-2-thione
• IUPAC Traditional name: 4-amino-6-ethyl-3H-1,3,5-triazine-2-thione
• Synonyms: 6-amino-4-ethyl-1,2-dihydro-1,3,5-triazine-2-thione

Database IDs

• MDL Number: MFCD20697162
• PubChem SID: 164301483
• PubChem CID: 3032869

CALCULATED PROPERTIES

• Acid pKa: 11.799389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11603181
• LogD (pH = 7.4): 0.13347973
• Log P: 0.13372234
• Molar Refractivity: 42.7052 cm^3
• Polarizability: 16.39465 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.905

Product Information

• Purity: 95%