4-amino-6-sulfanyl-2,5-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 60846
• Molecular Formular: C3H4N4OS
• Molecular Mass: 144.15506
• Monoisotopic Mass: 144.01058177
• SMILES: n1c(=O)nc([nH]c1S)N
• Canonical SMILES: Nc1[nH]c(S)nc(=O)n1
• InChI: InChI=1S/C3H4N4OS/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
• InChIKey: UJGNCAQCZPMJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-sulfanyl-2,5-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: 4-amino-6-sulfanyl-5H-1,3,5-triazin-2-one
• Synonyms: 4-Amino-6-mercapto-1,3,5-triazin-2(5H)-one

Database IDs

• MDL Number: MFCD19103541
• PubChem SID: 162026587
• PubChem CID: 12220392

CALCULATED PROPERTIES

• Acid pKa: 6.2888637
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48527822
• LogD (pH = 7.4): -1.2868652
• Log P: -0.42497167
• Molar Refractivity: 33.1557 cm^3
• Polarizability: 12.548687 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false