N-ethylmorpholine-4-carbothioamide

• ChemBase ID: 257936
• Molecular Formular: C7H14N2OS
• Molecular Mass: 174.26386
• Monoisotopic Mass: 174.08268408
• SMILES: C(=S)(N1CCOCC1)NCC
• Canonical SMILES: CCNC(=S)N1CCOCC1
• InChI: InChI=1S/C7H14N2OS/c1-2-8-7(11)9-3-5-10-6-4-9/h2-6H2,1H3,(H,8,11)
• InChIKey: JMZARZDQEOBIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylmorpholine-4-carbothioamide
• IUPAC Traditional name: N-ethylmorpholine-4-carbothioamide
• Synonyms: N-ethylmorpholine-4-carbothioamide

Database IDs

• MDL Number: MFCD01935653
• PubChem SID: 164313846
• PubChem CID: 696868

CALCULATED PROPERTIES

• Acid pKa: 14.207402
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3353712
• LogD (pH = 7.4): 0.33537114
• Log P: 0.33537143
• Molar Refractivity: 49.6467 cm^3
• Polarizability: 19.29428 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%