1-[3-(propan-2-yl)adamantan-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 328212
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: C12(CC3(NC(=O)Nc4scnn4)CC(C1)CC(C2)C3)C(C)C
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)C(C)C)Nc1nncs1
• InChI: InChI=1S/C16H24N4OS/c1-10(2)15-4-11-3-12(5-15)7-16(6-11,8-15)19-13(21)18-14-20-17-9-22-14/h9-12H,3-8H2,1-2H3,(H2,18,19,20,21)
• InChIKey: WAFPJVHLFGSGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)adamantan-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-(3-isopropyladamantan-1-yl)-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(3-isopropyl-1-adamantyl)-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.238505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6834164
• LogD (pH = 7.4): 2.682826
• Log P: 2.683424
• Molar Refractivity: 88.5404 cm^3
• Polarizability: 33.21904 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: 3.8
• LOG S: -4.78
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3