3-amino-4-(hydroxyamino)-5,5-dimethyl-1,3-thiazolidine-2-thione

• ChemBase ID: 37571
• Molecular Formular: C5H11N3OS2
• Molecular Mass: 193.29034
• Monoisotopic Mass: 193.03435399
• SMILES: C1(C(SC(=S)N1N)(C)C)NO
• Canonical SMILES: ONC1N(N)C(=S)SC1(C)C
• InChI: InChI=1S/C5H11N3OS2/c1-5(2)3(7-9)8(6)4(10)11-5/h3,7,9H,6H2,1-2H3
• InChIKey: OSWVJAFJRNETBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(hydroxyamino)-5,5-dimethyl-1,3-thiazolidine-2-thione
• IUPAC Traditional name: 3-amino-4-(hydroxyamino)-5,5-dimethyl-1,3-thiazolidine-2-thione
• Synonyms: 3-Amino-4-(hydroxyamino)-5,5-dimethyl-1,3-thiazolidine-2-thione

Database IDs

• MDL Number: MFCD00466558
• PubChem SID: 161000878
• PubChem CID: 5084292

CALCULATED PROPERTIES

• Acid pKa: 15.523533
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.00682
• LogD (pH = 7.4): 1.0124556
• Log P: 1.012528
• Molar Refractivity: 61.9373 cm^3
• Polarizability: 20.459839 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false