1-amino-2-sulfanylidene-hexahydro-1H-5λ6,1,3-[1λ6]thieno[3,4-d]imidazolidine-5,5-dione

• ChemBase ID: 122586
• Molecular Formular: C5H9N3O2S2
• Molecular Mass: 207.27386
• Monoisotopic Mass: 207.01361854
• SMILES: S1(=O)(=O)CC2N(C(=S)NC2C1)N
• Canonical SMILES: NN1C(=S)NC2C1CS(=O)(=O)C2
• InChI: InChI=1S/C5H9N3O2S2/c6-8-4-2-12(9,10)1-3(4)7-5(8)11/h3-4H,1-2,6H2,(H,7,11)
• InChIKey: SVUQNTHURGOLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-sulfanylidene-hexahydro-1H-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazolidine-5,5-dione
• IUPAC Traditional name: 1-amino-2-sulfanylidene-tetrahydro-3H-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazolidine-5,5-dione
• Synonyms: 1-aminotetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide

Database IDs

• PubChem SID: 162216939
• PubChem CID: 17571591

CALCULATED PROPERTIES

• Acid pKa: 13.502985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7215785
• LogD (pH = 7.4): -1.7148092
• Log P: -1.7147218
• Molar Refractivity: 48.3842 cm^3
• Polarizability: 19.86461 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true