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

• ChemBase ID: 515440
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c1(NC(=O)NC2Cc3c(C2)cccc3)scnn1
• Canonical SMILES: O=C(Nc1nncs1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C12H12N4OS/c17-11(15-12-16-13-7-18-12)14-10-5-8-3-1-2-4-9(8)6-10/h1-4,7,10H,5-6H2,(H2,14,15,16,17)
• InChIKey: HKPGMWBIQXMFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.243448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.673165
• LogD (pH = 7.4): 1.6725814
• Log P: 1.6731727
• Molar Refractivity: 71.6463 cm^3
• Polarizability: 25.85856 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: 1.67
• LOG S: -2.53
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2