2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetamide

• ChemBase ID: 36706
• Molecular Formular: C5H7N5OS
• Molecular Mass: 185.20698
• Monoisotopic Mass: 185.03713087
• SMILES: n1cnc(nc1N)SCC(=O)N
• Canonical SMILES: NC(=O)CSc1ncnc(n1)N
• InChI: InChI=1S/C5H7N5OS/c6-3(11)1-12-5-9-2-8-4(7)10-5/h2H,1H2,(H2,6,11)(H2,7,8,9,10)
• InChIKey: YXQOXNAXBUZOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetamide
• Synonyms: 2-[(4-Amino-1,3,5-triazin-2-yl)thio]acetamide

Database IDs

• MDL Number: MFCD06756668
• PubChem SID: 161000013
• PubChem CID: 21232411

CALCULATED PROPERTIES

• Acid pKa: 14.5822115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6288445
• LogD (pH = 7.4): -0.62771237
• Log P: -0.62769794
• Molar Refractivity: 47.9273 cm^3
• Polarizability: 16.879187 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false