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

• ChemBase ID: 273247
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1c(nc(nc1N)C)c1sccc1
• Canonical SMILES: Cc1nc(N)nc(n1)c1cccs1
• InChI: InChI=1S/C8H8N4S/c1-5-10-7(12-8(9)11-5)6-3-2-4-13-6/h2-4H,1H3,(H2,9,10,11,12)
• InChIKey: LZTHLDMRHLCIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(thiophen-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-methyl-6-(thiophen-2-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-methyl-6-(thiophen-2-yl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD18483301
• PubChem SID: 164329157
• PubChem CID: 52908284

CALCULATED PROPERTIES

• Acid pKa: 15.725926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1938887
• LogD (pH = 7.4): 2.198128
• Log P: 2.1981823
• Molar Refractivity: 64.0934 cm^3
• Polarizability: 19.516008 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%