1-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 692710
• Molecular Formular: C11H16N6OS2
• Molecular Mass: 312.41434
• Monoisotopic Mass: 312.08270116
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1csc(n1)N
• InChI: InChI=1S/C11H16N6OS2/c1-11(2,3)7-16-17-10(20-7)15-9(18)13-4-6-5-19-8(12)14-6/h5H,4H2,1-3H3,(H2,12,14)(H2,13,15,17,18)
• InChIKey: GURHMYSVKWLEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325554
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7719557
• LogD (pH = 7.4): 1.8021499
• Log P: 1.8030457
• Molar Refractivity: 80.9145 cm^3
• Polarizability: 29.22122 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -2.65
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4