2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butyl-N-methylacetamide

• ChemBase ID: 614457
• Molecular Formular: C9H16N4OS2
• Molecular Mass: 260.37954
• Monoisotopic Mass: 260.07655315
• SMILES: s1c(nnc1N)SCC(=O)N(CCCC)C
• Canonical SMILES: CN(C(=O)CSc1nnc(s1)N)CCCC
• InChI: InChI=1S/C9H16N4OS2/c1-3-4-5-13(2)7(14)6-15-9-12-11-8(10)16-9/h3-6H2,1-2H3,(H2,10,11)
• InChIKey: NDTWRZVLKGKIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butyl-N-methylacetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butyl-N-methylacetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-butyl-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0470394
• LogD (pH = 7.4): 1.0470409
• Log P: 1.047041
• Molar Refractivity: 69.5165 cm^3
• Polarizability: 25.626905 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -1.78
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6