1-methyl-1-(thiophen-2-ylmethyl)urea

• ChemBase ID: 272486
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: C(=O)(N(Cc1sccc1)C)N
• Canonical SMILES: NC(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C7H10N2OS/c1-9(7(8)10)5-6-3-2-4-11-6/h2-4H,5H2,1H3,(H2,8,10)
• InChIKey: IHOCMTURXKLWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 1-methyl-1-(thiophen-2-ylmethyl)urea
• Synonyms: 1-methyl-1-(thiophen-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD12189990
• PubChem SID: 164328396
• PubChem CID: 43397212

CALCULATED PROPERTIES

• Acid pKa: 15.685126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.72087276
• LogD (pH = 7.4): 0.72087276
• Log P: 0.72087276
• Molar Refractivity: 44.4385 cm^3
• Polarizability: 16.884039 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%