(6-methoxypyridin-3-yl)thiourea

• ChemBase ID: 268890
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: C(=S)(Nc1cnc(cc1)OC)N
• Canonical SMILES: COc1ccc(cn1)NC(=S)N
• InChI: InChI=1S/C7H9N3OS/c1-11-6-3-2-5(4-9-6)10-7(8)12/h2-4H,1H3,(H3,8,10,12)
• InChIKey: PFXJBCYUIINVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10695141
• PubChem SID: 164324800
• PubChem CID: 43148919

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.98223954
• Log P: 0.98639405
• Molar Refractivity: 52.2084 cm^3
• Polarizability: 19.495245 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.394982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9861727

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%