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915920-94-4 molecular structure
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5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 312079
Molecular Formular: C12H15N3OS
Molecular Mass: 249.332
Monoisotopic Mass: 249.09358312
SMILES and InChIs

SMILES:
s1c(nnc1CCOc1c(cc(cc1)C)C)N
Canonical SMILES:
Cc1ccc(c(c1)C)OCCc1nnc(s1)N
InChI:
InChI=1S/C12H15N3OS/c1-8-3-4-10(9(2)7-8)16-6-5-11-14-15-12(13)17-11/h3-4,7H,5-6H2,1-2H3,(H2,13,15)
InChIKey:
WLZCVSUCUMRJHU-UHFFFAOYSA-N

Cite this record

CBID:312079 http://www.chembase.cn/molecule-312079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-[2-(2,4-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
CAS Number
915920-94-4
MDL Number
MFCD08691804

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.507423  LogD (pH = 7.4) 2.5074396 
Log P 2.5074399  Molar Refractivity 70.7475 cm3
Polarizability 25.792109 Å3 Polar Surface Area 61.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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