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

• ChemBase ID: 376198
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)NCCc1nccs1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)NCCc1nccs1
• InChI: InChI=1S/C16H17N5OS2/c1-11-4-2-3-5-12(11)10-14-20-21-16(24-14)19-15(22)18-7-6-13-17-8-9-23-13/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,21,22)
• InChIKey: JVKHHTCXSPSMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.329412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7242627
• LogD (pH = 7.4): 2.7241638
• Log P: 2.7246537
• Molar Refractivity: 97.3501 cm^3
• Polarizability: 35.661713 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.08
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6