1-(furan-2-ylmethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 342500
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCc1occc1
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCc1ccco1)(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-4-13(2,3)10-16-17-12(20-10)15-11(18)14-8-9-6-5-7-19-9/h5-7H,4,8H2,1-3H3,(H2,14,15,17,18)
• InChIKey: DOIIWJLTUXZWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-(2-furylmethyl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -3.9
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 79.0465 cm^3
• Polarizability: 28.937515 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.323236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7122655
• LogD (pH = 7.4): 2.7117803
• Log P: 2.7122724