5-(1H-imidazol-5-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 186338
• Molecular Formular: C8H10N4OS
• Molecular Mass: 210.2562
• Monoisotopic Mass: 210.05753196
• SMILES: N1(C(=S)NC(C1=O)Cc1[nH]cnc1)C
• Canonical SMILES: CN1C(=O)C(NC1=S)Cc1cnc[nH]1
• InChI: InChI=1S/C8H10N4OS/c1-12-7(13)6(11-8(12)14)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)(H,11,14)
• InChIKey: JQPAYXFNQGWAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-5-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(3H-imidazol-4-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164242248
• PubChem CID: 3695827

CALCULATED PROPERTIES

• Acid pKa: 11.056356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0659242
• LogD (pH = 7.4): -0.60141224
• Log P: -0.5387546
• Molar Refractivity: 55.9893 cm^3
• Polarizability: 21.421736 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds