3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase ID: 644377
• Molecular Formular: C14H19N5OS2
• Molecular Mass: 337.46356
• Monoisotopic Mass: 337.10310225
• SMILES: s1c(nnc1CCNC(=O)Nc1c(SCCC)cccc1)N
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H19N5OS2/c1-2-9-21-11-6-4-3-5-10(11)17-14(20)16-8-7-12-18-19-13(15)22-12/h3-6H,2,7-9H2,1H3,(H2,15,19)(H2,16,17,20)
• InChIKey: XENOKYGBFIGHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(propylsulfanyl)phenyl]urea
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(propylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.571469
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.169875
• LogD (pH = 7.4): 2.1698759
• Log P: 2.1698787
• Molar Refractivity: 94.719 cm^3
• Polarizability: 34.431595 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.37
• LOG S: -3.69
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7