2-(6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-yl)acetohydrazide

• ChemBase ID: 250299
• Molecular Formular: C6H8N4O2S
• Molecular Mass: 200.21832
• Monoisotopic Mass: 200.03679652
• SMILES: [nH]1c(=S)[nH]c(cc1=O)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C6H8N4O2S/c7-10-5(12)2-3-1-4(11)9-6(13)8-3/h1H,2,7H2,(H,10,12)(H2,8,9,11,13)
• InChIKey: RDFSMZKOQVNPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-yl)acetohydrazide
• IUPAC Traditional name: 2-(6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-4-yl)acetohydrazide
• Synonyms: 2-(6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetohydrazide

Database IDs

• MDL Number: MFCD07343818
• PubChem SID: 164306209
• PubChem CID: 7063841

CALCULATED PROPERTIES

• Acid pKa: 8.084691
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.5114608
• LogD (pH = 7.4): -1.5891742
• Log P: -1.5085789
• Molar Refractivity: 52.121 cm^3
• Polarizability: 19.290514 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -3.583

Product Information

• Purity: 95%