4,5-dihydroxy-1-methylimidazolidine-2-thione

• ChemBase ID: 40294
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• SMILES: N1(C(=S)NC(C1O)O)C
• Canonical SMILES: OC1NC(=S)N(C1O)C
• InChI: InChI=1S/C4H8N2O2S/c1-6-3(8)2(7)5-4(6)9/h2-3,7-8H,1H3,(H,5,9)
• InChIKey: PMLULKKCEWWGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-1-methylimidazolidine-2-thione
• IUPAC Traditional name: 4,5-dihydroxy-1-methylimidazolidine-2-thione
• Synonyms: 4,5-Dihydroxy-1-methyltetrahydro-2H-imidazole-2-thione

Database IDs

• CAS Number: 265986-74-1
• MDL Number: MFCD03001193
• PubChem SID: 162045057
• PubChem CID: 2763436

CALCULATED PROPERTIES

• Acid pKa: 11.934525
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.70293236
• LogD (pH = 7.4): -0.70294476
• Log P: -0.70290893
• Molar Refractivity: 35.9144 cm^3
• Polarizability: 14.367653 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%