[2-(thiophen-2-yl)ethyl]urea

• ChemBase ID: 249371
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: C(=O)(NCCc1sccc1)N
• Canonical SMILES: NC(=O)NCCc1cccs1
• InChI: InChI=1S/C7H10N2OS/c8-7(10)9-4-3-6-2-1-5-11-6/h1-2,5H,3-4H2,(H3,8,9,10)
• InChIKey: OPFZOWWTCYPZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(thiophen-2-yl)ethyl]urea
• IUPAC Traditional name: 2-(thiophen-2-yl)ethylurea
• Synonyms: N-(2-thien-2-ylethyl)urea

Database IDs

• MDL Number: MFCD06655748
• PubChem SID: 164305281
• PubChem CID: 4962323

CALCULATED PROPERTIES

• Acid pKa: 15.195899
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.7858579
• LogD (pH = 7.4): 0.7858579
• Log P: 0.7858579
• Molar Refractivity: 44.4072 cm^3
• Polarizability: 16.8844 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%