5-sulfanylidene-octahydroimidazo[4,5-d]imidazolidin-2-one

• ChemBase ID: 120482
• Molecular Formular: C4H6N4OS
• Molecular Mass: 158.18164
• Monoisotopic Mass: 158.02623183
• SMILES: N1C2NC(=O)NC2NC1=S
• Canonical SMILES: O=C1NC2C(N1)NC(=S)N2
• InChI: InChI=1S/C4H6N4OS/c9-3-5-1-2(6-3)8-4(10)7-1/h1-2H,(H2,5,6,9)(H2,7,8,10)
• InChIKey: GUPCSRQTWWHGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanylidene-octahydroimidazo[4,5-d]imidazolidin-2-one
• IUPAC Traditional name: 5-sulfanylidene-hexahydroimidazo[4,5-d]imidazolidin-2-one
• Synonyms: 5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one

Database IDs

• PubChem SID: 162214835
• PubChem CID: 2771907

CALCULATED PROPERTIES

• Acid pKa: -3.9803915
• H Acceptors: 1
• H Donor: 4
• LogD (pH = 5.5): -0.80592406
• LogD (pH = 7.4): -0.80598074
• Log P: -0.80591255
• Molar Refractivity: 37.4311 cm^3
• Polarizability: 14.768277 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true