N-aminomorpholine-4-carbothioamide

• ChemBase ID: 249990
• Molecular Formular: C5H11N3OS
• Molecular Mass: 161.22534
• Monoisotopic Mass: 161.06228299
• SMILES: C(=S)(N1CCOCC1)NN
• Canonical SMILES: NNC(=S)N1CCOCC1
• InChI: InChI=1S/C5H11N3OS/c6-7-5(10)8-1-3-9-4-2-8/h1-4,6H2,(H,7,10)
• InChIKey: ACWSTHNVQZSSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-aminomorpholine-4-carbothioamide
• IUPAC Traditional name: N-aminomorpholine-4-carbothioamide
• Synonyms: morpholine-4-carbothiohydrazide

Database IDs

• CAS Number: 6499-15-6
• MDL Number: MFCD00588818
• PubChem SID: 164305900
• PubChem CID: 4860905

CALCULATED PROPERTIES

• Acid pKa: 14.967668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.55106175
• LogD (pH = 7.4): -0.5417089
• Log P: -0.5415883
• Molar Refractivity: 44.4855 cm^3
• Polarizability: 17.047964 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.52

Product Information

• Purity: 95%