1-[(2-methylphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 491099
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: c1(scnn1)NC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(Nc1nncs1)NCc1ccccc1C
• InChI: InChI=1S/C11H12N4OS/c1-8-4-2-3-5-9(8)6-12-10(16)14-11-15-13-7-17-11/h2-5,7H,6H2,1H3,(H2,12,14,15,16)
• InChIKey: CXDXZUPNGJYTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.242193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7982695
• LogD (pH = 7.4): 1.7976843
• Log P: 1.7982773
• Molar Refractivity: 68.9527 cm^3
• Polarizability: 24.669348 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -2.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3