3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(thiophen-2-yl)propyl]urea

• ChemBase ID: 490842
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: c1(sc(nn1)CCOCC)NC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C14H20N4O2S2/c1-3-10(11-6-5-9-21-11)15-13(19)16-14-18-17-12(22-14)7-8-20-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,15,16,18,19)
• InChIKey: AJIACZRLKYZRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(thiophen-2-yl)propyl]urea
• IUPAC Traditional name: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(thiophen-2-yl)propyl]urea
• Synonyms: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-N'-[1-(2-thienyl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6795917
• LogD (pH = 7.4): 2.6790974
• Log P: 2.6795986
• Molar Refractivity: 90.0863 cm^3
• Polarizability: 33.279007 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.59
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8