(thiophen-2-ylmethyl)urea

• ChemBase ID: 40621
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: C(=O)(NCc1sccc1)N
• Canonical SMILES: NC(=O)NCc1cccs1
• InChI: InChI=1S/C6H8N2OS/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9)
• InChIKey: DBPGMIBBYIGDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (thiophen-2-ylmethyl)urea
• IUPAC Traditional name: thiophen-2-ylmethylurea
• Synonyms: N-(2-Thienylmethyl)urea; N-(thien-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD00052059
• PubChem SID: 162045384
• PubChem CID: 2799110

CALCULATED PROPERTIES

• Acid pKa: 14.864407
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.49719667
• LogD (pH = 7.4): 0.49719667
• Log P: 0.4971967
• Molar Refractivity: 39.5418 cm^3
• Polarizability: 15.056706 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 149 - 150 °C; 149-150°C
• Hydrophobicity(logP): 0.38

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%