3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1H-indol-4-ylmethyl)urea

• ChemBase ID: 706878
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H19N5OS/c1-16(2,3)13-20-21-15(23-13)19-14(22)18-9-10-5-4-6-12-11(10)7-8-17-12/h4-8,17H,9H2,1-3H3,(H2,18,19,21,22)
• InChIKey: HQWMNZMFLBTULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1H-indol-4-ylmethyl)urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1H-indol-4-ylmethyl)urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(1H-indol-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.32845
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3062122
• LogD (pH = 7.4): 3.3057327
• Log P: 3.306219
• Molar Refractivity: 93.1411 cm^3
• Polarizability: 35.345287 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 3.27
• LOG S: -4.39