3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(2,3-dihydro-1H-inden-1-yl)urea

• ChemBase ID: 674936
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)NC1CCc2c1cccc2)CC
• InChI: InChI=1S/C18H25N5OS/c1-3-23(4-2)12-11-16-21-22-18(25-16)20-17(24)19-15-10-9-13-7-5-6-8-14(13)15/h5-8,15H,3-4,9-12H2,1-2H3,(H2,19,20,22,24)
• InChIKey: QWMFWMGGNDCJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(2,3-dihydro-1H-inden-1-yl)urea
• IUPAC Traditional name: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(2,3-dihydro-1H-inden-1-yl)urea
• Synonyms: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N'-(2,3-dihydro-1H-inden-1-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.035582516
• LogD (pH = 7.4): 1.8036785
• Log P: 2.6883223
• Molar Refractivity: 103.5586 cm^3
• Polarizability: 38.31668 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7