6-[(2-aminoethyl)sulfanyl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 248899
• Molecular Formular: C5H8N4O2S
• Molecular Mass: 188.20762
• Monoisotopic Mass: 188.03679652
• SMILES: [nH]1c(=O)c(n[nH]c1=O)SCCN
• Canonical SMILES: NCCSc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H8N4O2S/c6-1-2-12-4-3(10)7-5(11)9-8-4/h1-2,6H2,(H2,7,9,10,11)
• InChIKey: FJURYGDHOBCASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-aminoethyl)sulfanyl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-[(2-aminoethyl)sulfanyl]-2,4-dihydro-1,2,4-triazine-3,5-dione
• Synonyms: 6-[(2-aminoethyl)thio]-1,2,4-triazine-3,5(2H,4H)-dione

Database IDs

• MDL Number: MFCD06655591
• PubChem SID: 164304809
• PubChem CID: 4962157

CALCULATED PROPERTIES

• Acid pKa: 7.485698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8780837
• LogD (pH = 7.4): -2.5539477
• Log P: -2.3442416
• Molar Refractivity: 44.1783 cm^3
• Polarizability: 17.112398 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.242

Product Information

• Purity: 95%