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

• ChemBase ID: 121513
• Molecular Formular: C5H11N3O3S
• Molecular Mass: 193.22414
• Monoisotopic Mass: 193.05211223
• SMILES: S1(=O)(=O)CC(NC(=O)NN)CC1
• Canonical SMILES: NNC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H11N3O3S/c6-8-5(9)7-4-1-2-12(10,11)3-4/h4H,1-3,6H2,(H2,7,8,9)
• InChIKey: OVEADRGFQUTXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC Traditional name: 3-amino-1-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• Synonyms: 3-amino-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)urea; N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarboxamide

Database IDs

• MDL Number: MFCD03038131
• PubChem SID: 162215866
• PubChem CID: 2772110

CALCULATED PROPERTIES

• Acid pKa: 11.970396
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.657205
• LogD (pH = 7.4): -2.6565688
• Log P: -2.65655
• Molar Refractivity: 43.0744 cm^3
• Polarizability: 17.336967 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.021

Product Information

• Purity: 95%