2-[(2-hydroxyethyl)amino]pyridine-3-carbothioamide

• ChemBase ID: 281494
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: c1(C(=S)N)c(nccc1)NCCO
• Canonical SMILES: OCCNc1ncccc1C(=S)N
• InChI: InChI=1S/C8H11N3OS/c9-7(13)6-2-1-3-10-8(6)11-4-5-12/h1-3,12H,4-5H2,(H2,9,13)(H,10,11)
• InChIKey: PORNPZQCUSETBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]pyridine-3-carbothioamide
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]pyridine-3-carbothioamide
• Synonyms: 2-[(2-hydroxyethyl)amino]pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD12913278
• PubChem SID: 180667025
• PubChem CID: 45792630

CALCULATED PROPERTIES

• Acid pKa: 11.776881
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6314332
• LogD (pH = 7.4): -0.13955043
• Log P: -0.12678309
• Molar Refractivity: 57.77 cm^3
• Polarizability: 21.078524 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.833

Product Information

• Purity: 95%