4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase ID: 61174
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n1c(nc(nc1N)C)SC
• Canonical SMILES: CSc1nc(C)nc(n1)N
• InChI: InChI=1S/C5H8N4S/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
• InChIKey: CQORBMDQIUWHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-Methyl-6-(methylthio)-1,3,5-triazin-2-amine; 4-Methyl-6-(methylsulphanyl)-1,3,5-triazin-2-amine; 2-Amino-4-methyl-6-(methylthio)-1,3,5-triazine; 4-Methyl-6-(methylthio)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 27622-90-8
• MDL Number: MFCD00052777
• PubChem SID: 162026915
• PubChem CID: 214051

CALCULATED PROPERTIES

• Acid pKa: 15.673193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3890129
• LogD (pH = 7.4): 1.4390819
• Log P: 1.4397595
• Molar Refractivity: 44.4973 cm^3
• Polarizability: 15.501774 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152°C

Safety Information

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

Product Information

• Purity: 97%