1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 481866
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)NCCc1nc(sc1)N
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C)NCCc1csc(n1)N
• InChI: InChI=1S/C15H16N6OS2/c1-9-2-4-10(5-3-9)12-20-21-15(24-12)19-14(22)17-7-6-11-8-23-13(16)18-11/h2-5,8H,6-7H2,1H3,(H2,16,18)(H2,17,19,21,22)
• InChIKey: JBCTWMVSCANJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-N'-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.6543577
• Log P: 2.655649
• Molar Refractivity: 107.6136 cm^3
• Polarizability: 35.714607 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.322892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5965967

供应商提供(Chembridge)

• Log P: 2.47
• LOG S: -3.94
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3