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

• ChemBase ID: 371298
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)N(Cc1sccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(s1)NC(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C17H18N4OS2/c1-12-5-3-6-13(9-12)10-15-19-20-16(24-15)18-17(22)21(2)11-14-7-4-8-23-14/h3-9H,10-11H2,1-2H3,(H,18,20,22)
• InChIKey: OHLPJCVSBVFRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.892232
• LogD (pH = 7.4): 3.8916972
• Log P: 3.8922393
• Molar Refractivity: 99.9019 cm^3
• Polarizability: 36.505188 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.77
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5