N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]thian-4-amine

• ChemBase ID: 502832
• Molecular Formular: C11H19N3OS
• Molecular Mass: 241.35306
• Monoisotopic Mass: 241.12488324
• SMILES: n1c(onc1CC)C(NC1CCSCC1)C
• Canonical SMILES: CCc1noc(n1)C(NC1CCSCC1)C
• InChI: InChI=1S/C11H19N3OS/c1-3-10-13-11(15-14-10)8(2)12-9-4-6-16-7-5-9/h8-9,12H,3-7H2,1-2H3
• InChIKey: GTHZQANKJDBTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]thian-4-amine
• IUPAC Traditional name: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]thian-4-amine
• Synonyms: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.024309954
• LogD (pH = 7.4): 1.6437835
• Log P: 1.9797671
• Molar Refractivity: 67.4474 cm^3
• Polarizability: 25.796383 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -0.51
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4