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

• ChemBase ID: 828863
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H22N4OS/c1-10-6-7-12(8-11(10)2)9-17-14(21)18-15-20-19-13(22-15)16(3,4)5/h6-8H,9H2,1-5H3,(H2,17,18,20,21)
• InChIKey: GBGQCJSZLOBPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.328489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.234293
• LogD (pH = 7.4): 4.233814
• Log P: 4.2342997
• Molar Refractivity: 92.137 cm^3
• Polarizability: 33.6866 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 4.23
• LOG S: -5.14