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

• ChemBase ID: 699730
• Molecular Formular: C8H13N5OS
• Molecular Mass: 227.28672
• Monoisotopic Mass: 227.08408106
• SMILES: c1(NC(=O)NC2CNCCC2)scnn1
• Canonical SMILES: O=C(Nc1nncs1)NC1CCCNC1
• InChI: InChI=1S/C8H13N5OS/c14-7(12-8-13-10-5-15-8)11-6-2-1-3-9-4-6/h5-6,9H,1-4H2,(H2,11,12,13,14)
• InChIKey: RGAUQCBKRTWLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319653
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5134952
• LogD (pH = 7.4): -2.4303215
• Log P: -0.6454925
• Molar Refractivity: 59.2345 cm^3
• Polarizability: 21.545021 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.07
• LOG S: -2.23
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 2