thiomorpholine-4-carbothioamide

• ChemBase ID: 266268
• Molecular Formular: C5H10N2S2
• Molecular Mass: 162.2763
• Monoisotopic Mass: 162.02854033
• SMILES: C(=S)(N1CCSCC1)N
• Canonical SMILES: NC(=S)N1CCSCC1
• InChI: InChI=1S/C5H10N2S2/c6-5(8)7-1-3-9-4-2-7/h1-4H2,(H2,6,8)
• InChIKey: NQJOIDMZFJQNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine-4-carbothioamide
• IUPAC Traditional name: thiomorpholine-4-carbothioamide
• Synonyms: thiomorpholine-4-carbothioamide

Database IDs

• MDL Number: MFCD11172199
• PubChem SID: 164322178
• PubChem CID: 12517909

CALCULATED PROPERTIES

• Acid pKa: 14.757938
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.33454654
• LogD (pH = 7.4): 0.33454657
• Log P: 0.33454663
• Molar Refractivity: 46.287 cm^3
• Polarizability: 17.98076 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.187

Product Information

• Purity: 95%