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915921-66-3 molecular structure
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5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 312518
Molecular Formular: C11H13N3OS
Molecular Mass: 235.30542
Monoisotopic Mass: 235.07793305
SMILES and InChIs

SMILES:
s1c(nnc1CCOc1ccc(cc1)C)N
Canonical SMILES:
Cc1ccc(cc1)OCCc1nnc(s1)N
InChI:
InChI=1S/C11H13N3OS/c1-8-2-4-9(5-3-8)15-7-6-10-13-14-11(12)16-10/h2-5H,6-7H2,1H3,(H2,12,14)
InChIKey:
QMBIUXOJDPFNJX-UHFFFAOYSA-N

Cite this record

CBID:312518 http://www.chembase.cn/molecule-312518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
CAS Number
915921-66-3
MDL Number
MFCD08691951

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) 1.9940015  LogD (pH = 7.4) 1.9940182 
Log P 1.9940184  Molar Refractivity 65.7063 cm3
Polarizability 24.031553 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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