1-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 423376
• Molecular Formular: C12H12N6OS2
• Molecular Mass: 320.39328
• Monoisotopic Mass: 320.05140103
• SMILES: s1c(nnc1NC(=O)NCc1nc(c[nH]1)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C12H12N6OS2/c1-7-5-13-9(15-7)6-14-11(19)16-12-18-17-10(21-12)8-3-2-4-20-8/h2-5H,6H2,1H3,(H,13,15)(H2,14,16,18,19)
• InChIKey: SXLWETKCDCNZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.273662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.54115283
• LogD (pH = 7.4): 1.1528722
• Log P: 1.1728408
• Molar Refractivity: 92.7763 cm^3
• Polarizability: 30.506945 Å^3
• Polar Surface Area: 95.59 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: 1.79
• LOG S: -3.06
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4