3-amino-1-(pyridin-2-yl)thiourea

• ChemBase ID: 240524
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: N(C(=S)NN)c1ncccc1
• Canonical SMILES: NNC(=S)Nc1ccccn1
• InChI: InChI=1S/C6H8N4S/c7-10-6(11)9-5-3-1-2-4-8-5/h1-4H,7H2,(H2,8,9,10,11)
• InChIKey: WRKRKAUFAZVXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(pyridin-2-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(pyridin-2-yl)thiourea
• Synonyms: 3-amino-1-(pyridin-2-yl)thiourea

Database IDs

• MDL Number: MFCD00856418
• PubChem SID: 164296434
• PubChem CID: 12406375

CALCULATED PROPERTIES

• Acid pKa: 10.969031
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.8412564
• LogD (pH = 7.4): 0.84739804
• Log P: 0.8475897
• Molar Refractivity: 50.2293 cm^3
• Polarizability: 18.405853 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.238

Product Information

• Purity: 95%