4-[(2-methylpropyl)sulfanyl]-1,3,5-triazin-2-amine

• ChemBase ID: 36703
• Molecular Formular: C7H12N4S
• Molecular Mass: 184.26198
• Monoisotopic Mass: 184.0782674
• SMILES: n1cnc(nc1N)SCC(C)C
• Canonical SMILES: CC(CSc1ncnc(n1)N)C
• InChI: InChI=1S/C7H12N4S/c1-5(2)3-12-7-10-4-9-6(8)11-7/h4-5H,3H2,1-2H3,(H2,8,9,10,11)
• InChIKey: YGHJYJXKAXRCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpropyl)sulfanyl]-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-[(2-methylpropyl)sulfanyl]-1,3,5-triazin-2-amine
• Synonyms: 4-(Isobutylthio)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD12027975
• PubChem SID: 161000010
• PubChem CID: 25220382

CALCULATED PROPERTIES

• Acid pKa: 15.429462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1516488
• LogD (pH = 7.4): 2.153102
• Log P: 2.1531205
• Molar Refractivity: 53.6663 cm^3
• Polarizability: 19.245178 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false