3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-ethoxyphenyl)urea

• ChemBase ID: 734654
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(OCC)ccc1)C
• Canonical SMILES: CCOc1cccc(c1)NC(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C13H17N5O2S/c1-3-20-10-6-4-5-9(7-10)16-13(19)15-8(2)11-17-18-12(14)21-11/h4-8H,3H2,1-2H3,(H2,14,18)(H2,15,16,19)
• InChIKey: RLJLGKBRTRTJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-ethoxyphenyl)urea
• IUPAC Traditional name: 3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-ethoxyphenyl)urea
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(3-ethoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057602
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.296995
• LogD (pH = 7.4): 1.2969965
• Log P: 1.2969973
• Molar Refractivity: 83.6446 cm^3
• Polarizability: 30.261675 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -3.12
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 5