1-(3-ethyladamantan-1-yl)-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 453520
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c1(NC(=O)NC23CC4(CC(C2)CC(C3)C4)CC)scnn1
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)NC(=O)Nc1nncs1
• InChI: InChI=1S/C15H22N4OS/c1-2-14-4-10-3-11(5-14)7-15(6-10,8-14)18-12(20)17-13-19-16-9-21-13/h9-11H,2-8H2,1H3,(H2,17,18,19,20)
• InChIKey: FORRTTBGRQPJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyladamantan-1-yl)-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-(3-ethyladamantan-1-yl)-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(3-ethyl-1-adamantyl)-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.238506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.396397
• LogD (pH = 7.4): 2.395807
• Log P: 2.396405
• Molar Refractivity: 83.9918 cm^3
• Polarizability: 31.386122 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.34
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3