3-amino-1-[2-(pyridin-2-yl)ethyl]thiourea

• ChemBase ID: 268296
• Molecular Formular: C8H12N4S
• Molecular Mass: 196.27268
• Monoisotopic Mass: 196.0782674
• SMILES: C(=S)(NN)NCCc1ncccc1
• Canonical SMILES: NNC(=S)NCCc1ccccn1
• InChI: InChI=1S/C8H12N4S/c9-12-8(13)11-6-4-7-3-1-2-5-10-7/h1-3,5H,4,6,9H2,(H2,11,12,13)
• InChIKey: UHPMTSNQAFFPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00060530
• PubChem SID: 164324206
• PubChem CID: 12722497

CALCULATED PROPERTIES

• Acid pKa: 13.998159
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.22491427
• LogD (pH = 7.4): 0.2778142
• Log P: 0.27852142
• Molar Refractivity: 57.1472 cm^3
• Polarizability: 22.092222 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.576

Product Information

• Purity: 95%