[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

• ChemBase ID: 277167
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: n1c(scc1C)CCNC(=O)N
• Canonical SMILES: Cc1csc(n1)CCNC(=O)N
• InChI: InChI=1S/C7H11N3OS/c1-5-4-12-6(10-5)2-3-9-7(8)11/h4H,2-3H2,1H3,(H3,8,9,11)
• InChIKey: AJFGEQMDZWBTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• IUPAC Traditional name: 2-(4-methyl-1,3-thiazol-2-yl)ethylurea
• Synonyms: [2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

Database IDs

• MDL Number: MFCD18263568
• PubChem SID: 164333077
• PubChem CID: 54594524

CALCULATED PROPERTIES

• Acid pKa: 14.712351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31563285
• LogD (pH = 7.4): -0.3153462
• Log P: -0.31534255
• Molar Refractivity: 46.4782 cm^3
• Polarizability: 17.803553 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.364

Product Information

• Purity: 95%