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14068-83-8 molecular structure
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5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 17700
Molecular Formular: C8H14N4OS
Molecular Mass: 214.28796
Monoisotopic Mass: 214.08883209
SMILES and InChIs

SMILES:
c1(CCN2CCOCC2)nnc(s1)N
Canonical SMILES:
Nc1nnc(s1)CCN1CCOCC1
InChI:
InChI=1S/C8H14N4OS/c9-8-11-10-7(14-8)1-2-12-3-5-13-6-4-12/h1-6H2,(H2,9,11)
InChIKey:
WPQPFGMASYMLNI-UHFFFAOYSA-N

Cite this record

CBID:17700 http://www.chembase.cn/molecule-17700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-[2-(4-morpholinyl)ethyl]-1,3,4-thiadiazol-2-amine
5-(2-Morpholin-4-yl-ethyl)-[1,3,4]thiadiazol-2-ylamine
CAS Number
14068-83-8
MDL Number
MFCD07022160
PubChem SID
160981007
PubChem CID
3164058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3164058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.974752  H Acceptors
H Donor LogD (pH = 5.5) -1.1194814 
LogD (pH = 7.4) -0.38832968  Log P -0.36330855 
Molar Refractivity 57.2065 cm3 Polarizability 20.90607 Å3
Polar Surface Area 64.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.782 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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