3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[2-(5-methylthiophen-2-yl)ethyl]urea

• ChemBase ID: 496426
• Molecular Formular: C14H14N4O2S2
• Molecular Mass: 334.41656
• Monoisotopic Mass: 334.05581771
• SMILES: s1c(nnc1NC(=O)NCCc1sc(cc1)C)c1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccco1)NCCc1ccc(s1)C
• InChI: InChI=1S/C14H14N4O2S2/c1-9-4-5-10(21-9)6-7-15-13(19)16-14-18-17-12(22-14)11-3-2-8-20-11/h2-5,8H,6-7H2,1H3,(H2,15,16,18,19)
• InChIKey: FXWMAAUUVGHOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[2-(5-methylthiophen-2-yl)ethyl]urea
• IUPAC Traditional name: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[2-(5-methylthiophen-2-yl)ethyl]urea
• Synonyms: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(5-methyl-2-thienyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.260276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.217269
• LogD (pH = 7.4): 3.2167075
• Log P: 3.217276
• Molar Refractivity: 98.2156 cm^3
• Polarizability: 32.374172 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -4.56
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5