1,1-dioxo-1λ6,4-thiomorpholine-4-carbothioamide

• ChemBase ID: 269388
• Molecular Formular: C5H10N2O2S2
• Molecular Mass: 194.2751
• Monoisotopic Mass: 194.01836957
• SMILES: S1(=O)(=O)CCN(C(=S)N)CC1
• Canonical SMILES: NC(=S)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H10N2O2S2/c6-5(10)7-1-3-11(8,9)4-2-7/h1-4H2,(H2,6,10)
• InChIKey: BPQWFNIJRQEEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6,4-thiomorpholine-4-carbothioamide
• IUPAC Traditional name: 1,1-dioxo-1λ^6,4-thiomorpholine-4-carbothioamide
• Synonyms: 1,1-dioxo-1$l^{6},4-thiomorpholine-4-carbothioamide

Database IDs

• MDL Number: MFCD12142626
• PubChem SID: 164325298
• PubChem CID: 43581571

CALCULATED PROPERTIES

• Acid pKa: 14.745035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3662554
• LogD (pH = 7.4): -1.3662554
• Log P: -1.3662553
• Molar Refractivity: 46.5287 cm^3
• Polarizability: 19.13814 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.514

Product Information

• Purity: 95%