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

• ChemBase ID: 408096
• Molecular Formular: C12H11N5OS3
• Molecular Mass: 337.44364
• Monoisotopic Mass: 337.012573
• SMILES: n1c(NC(=O)NCc2nc(sc2)c2sccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C12H11N5OS3/c1-7-14-12(21-17-7)16-11(18)13-5-8-6-20-10(15-8)9-3-2-4-19-9/h2-4,6H,5H2,1H3,(H2,13,14,16,17,18)
• InChIKey: AJNYYWMVTYQRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.267656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8355937
• LogD (pH = 7.4): 2.8350646
• Log P: 2.8356333
• Molar Refractivity: 94.9041 cm^3
• Polarizability: 31.493235 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: 2.43
• LOG S: -3.74
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4