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N-[(4-ethylphenyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

ChemBase ID: 450125
Molecular Formular: C15H19N3OS2
Molecular Mass: 321.46086
Monoisotopic Mass: 321.09695424
SMILES and InChIs

SMILES:
s1c(nnc1C)SCC(=O)N(Cc1ccc(cc1)CC)C
Canonical SMILES:
CCc1ccc(cc1)CN(C(=O)CSc1nnc(s1)C)C
InChI:
InChI=1S/C15H19N3OS2/c1-4-12-5-7-13(8-6-12)9-18(3)14(19)10-20-15-17-16-11(2)21-15/h5-8H,4,9-10H2,1-3H3
InChIKey:
YIGIZAVZYVOTAU-UHFFFAOYSA-N

Cite this record

CBID:450125 http://www.chembase.cn/molecule-450125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-ethylphenyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
IUPAC Traditional name
N-[(4-ethylphenyl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
Synonyms
N-(4-ethylbenzyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.745512  H Acceptors
H Donor LogD (pH = 5.5) 2.6733437 
LogD (pH = 7.4) 2.6733458  Log P 2.6733458 
Molar Refractivity 90.1647 cm3 Polarizability 33.862614 Å3
Polar Surface Area 46.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.3  LOG S -3.51 
Polar Surface Area 46.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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