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

• ChemBase ID: 709929
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: c1(sc(nn1)C)NC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Nc1nnc(s1)C
• InChI: InChI=1S/C15H15N5OS2/c1-10-18-19-14(23-10)17-15(21)20(2)8-12-9-22-13(16-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19,21)
• InChIKey: CBUYKXRPXVLLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.59

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.301762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.396516
• LogD (pH = 7.4): 2.3961132
• Log P: 2.3966317
• Molar Refractivity: 103.0367 cm^3
• Polarizability: 34.55784 Å^3
• Polar Surface Area: 71.01 Å^2