3-amino-1-(6-methoxypyridin-3-yl)thiourea

• ChemBase ID: 270569
• Molecular Formular: C7H10N4OS
• Molecular Mass: 198.2455
• Monoisotopic Mass: 198.05753196
• SMILES: C(=S)(Nc1cnc(cc1)OC)NN
• Canonical SMILES: NNC(=S)Nc1ccc(nc1)OC
• InChI: InChI=1S/C7H10N4OS/c1-12-6-3-2-5(4-9-6)10-7(13)11-8/h2-4H,8H2,1H3,(H2,10,11,13)
• InChIKey: REIFNKZZYFDKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(6-methoxypyridin-3-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(6-methoxypyridin-3-yl)thiourea
• Synonyms: 3-amino-1-(6-methoxypyridin-3-yl)thiourea

Database IDs

• MDL Number: MFCD10694634
• PubChem SID: 164326479
• PubChem CID: 43118354

CALCULATED PROPERTIES

• Acid pKa: 9.349459
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.68336815
• LogD (pH = 7.4): 0.68522716
• Log P: 0.6899184
• Molar Refractivity: 56.6925 cm^3
• Polarizability: 20.927782 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.418

Product Information

• Purity: 95%