3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 825582
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1nc(sc1CCNC(=O)Nc1c2c(ccc1)CCCC2)C
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H20N4OS/c1-11-19-20-15(22-11)9-10-17-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H2,17,18,21)
• InChIKey: ALCCPSCPQKMRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4861012
• LogD (pH = 7.4): 2.4861038
• Log P: 2.486104
• Molar Refractivity: 90.3875 cm^3
• Polarizability: 32.953823 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.0
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4