3-amino-1-(1,1-dioxo-1λ6-thiolan-3-yl)thiourea

• ChemBase ID: 121441
• Molecular Formular: C5H11N3O2S2
• Molecular Mass: 209.28974
• Monoisotopic Mass: 209.02926861
• SMILES: S1(=O)(=O)CC(NC(=S)NN)CC1
• Canonical SMILES: NNC(=S)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H11N3O2S2/c6-8-5(11)7-4-1-2-12(9,10)3-4/h4H,1-3,6H2,(H2,7,8,11)
• InChIKey: DZLRNGJAFXXMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1,1-dioxo-1λ^6-thiolan-3-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(1,1-dioxo-1λ^6-thiolan-3-yl)thiourea
• Synonyms: N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide

Database IDs

• PubChem SID: 162215794
• PubChem CID: 2772058

CALCULATED PROPERTIES

• Acid pKa: 13.87733
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7705252
• LogD (pH = 7.4): -1.766729
• Log P: -1.7666802
• Molar Refractivity: 51.0653 cm^3
• Polarizability: 20.574812 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true