1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 435436
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(NC(=O)NC2c3c(CCC2)cccc3)snnc1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)Nc1cnns1
• InChI: InChI=1S/C13H14N4OS/c18-13(16-12-8-14-17-19-12)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,8,11H,3,5,7H2,(H2,15,16,18)
• InChIKey: VSZADQQQESATDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-(1,2,3,4-tetrahydronaphthalen-1-yl)-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5690463
• LogD (pH = 7.4): 2.565975
• Log P: 2.5690863
• Molar Refractivity: 74.7467 cm^3
• Polarizability: 27.627808 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: 2.47
• LOG S: -3.31
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2