3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(piperidin-3-yl)urea

• ChemBase ID: 491772
• Molecular Formular: C9H15N5OS
• Molecular Mass: 241.3133
• Monoisotopic Mass: 241.09973113
• SMILES: c1(sc(nn1)C)NC(=O)NC1CNCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NC1CCCNC1
• InChI: InChI=1S/C9H15N5OS/c1-6-13-14-9(16-6)12-8(15)11-7-3-2-4-10-5-7/h7,10H,2-5H2,1H3,(H2,11,12,14,15)
• InChIKey: TYWWGBICSJBBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(piperidin-3-yl)urea
• IUPAC Traditional name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(piperidin-3-yl)urea
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-piperidin-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.405868
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3905194
• LogD (pH = 7.4): -2.3077123
• Log P: -0.49129343
• Molar Refractivity: 63.6752 cm^3
• Polarizability: 23.29063 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: 0.57
• LOG S: -1.45
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 2