1-(2,3-dihydro-1H-inden-2-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 481714
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(sc(nn1)C)NC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C13H14N4OS/c1-8-16-17-13(19-8)15-12(18)14-11-6-9-4-2-3-5-10(9)7-11/h2-5,11H,6-7H2,1H3,(H2,14,15,17,18)
• InChIKey: ZLXIWSSLIIBPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.344621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7962301
• LogD (pH = 7.4): 1.7957689
• Log P: 1.7962375
• Molar Refractivity: 76.087 cm^3
• Polarizability: 27.611374 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.06
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2