(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 273246
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: n1c(scc1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nccs1
• InChI: InChI=1S/C5H7N3OS/c6-5(9)8-3-4-7-1-2-10-4/h1-2H,3H2,(H3,6,8,9)
• InChIKey: PGTQIQKHTRVPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1,3-thiazol-2-ylmethylurea
• Synonyms: (1,3-thiazol-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD14649925
• PubChem SID: 164329156
• PubChem CID: 52176394

CALCULATED PROPERTIES

• Acid pKa: 13.90639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.68392104
• LogD (pH = 7.4): -0.683728
• Log P: -0.6837254
• Molar Refractivity: 37.1873 cm^3
• Polarizability: 14.243083 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.922

Product Information

• Purity: 95%