3-amino-1-[2-(thiophen-2-yl)ethyl]urea

• ChemBase ID: 264319
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: C(=O)(NN)NCCc1sccc1
• Canonical SMILES: NNC(=O)NCCc1cccs1
• InChI: InChI=1S/C7H11N3OS/c8-10-7(11)9-4-3-6-2-1-5-12-6/h1-2,5H,3-4,8H2,(H2,9,10,11)
• InChIKey: WSMCGJIRMWLENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212788
• PubChem SID: 164320229
• PubChem CID: 43164088

CALCULATED PROPERTIES

• Acid pKa: 12.644279
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.4877364
• LogD (pH = 7.4): 0.48935905
• Log P: 0.4893822
• Molar Refractivity: 48.8913 cm^3
• Polarizability: 18.318535 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -0.381

Product Information

• Purity: 95%