3-(2,1,3-benzothiadiazol-4-yl)-1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]urea

• ChemBase ID: 819143
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1c2nsnc2ccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Nc1cccc2c1nsn2
• InChI: InChI=1S/C15H17N5OS2/c1-4-10(14-16-8(2)9(3)22-14)17-15(21)18-11-6-5-7-12-13(11)20-23-19-12/h5-7,10H,4H2,1-3H3,(H2,17,18,21)
• InChIKey: BWTVXQRGSNEZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzothiadiazol-4-yl)-1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]urea
• IUPAC Traditional name: 3-(2,1,3-benzothiadiazol-4-yl)-1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]urea
• Synonyms: N-2,1,3-benzothiadiazol-4-yl-N'-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.498761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.569154
• LogD (pH = 7.4): 3.5696263
• Log P: 3.5696657
• Molar Refractivity: 92.7905 cm^3
• Polarizability: 35.409637 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -4.88
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4