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14068-40-7 molecular structure
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5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 17699
Molecular Formular: C8H16N4S
Molecular Mass: 200.30444
Monoisotopic Mass: 200.10956753
SMILES and InChIs

SMILES:
c1(sc(nn1)N)CCN(CC)CC
Canonical SMILES:
CCN(CCc1nnc(s1)N)CC
InChI:
InChI=1S/C8H16N4S/c1-3-12(4-2)6-5-7-10-11-8(9)13-7/h3-6H2,1-2H3,(H2,9,11)
InChIKey:
JHUJNSGTROUQNM-UHFFFAOYSA-N

Cite this record

CBID:17699 http://www.chembase.cn/molecule-17699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-Diethylamino-ethyl)-[1,3,4]thiadiazol-2-ylamine
5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-amine
CAS Number
14068-40-7
MDL Number
MFCD07186527
PubChem SID
160981006
PubChem CID
3164057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3164057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.974774  H Acceptors
H Donor LogD (pH = 5.5) -2.4979072 
LogD (pH = 7.4) -0.8116786  Log P 0.56880784 
Molar Refractivity 57.6292 cm3 Polarizability 20.886782 Å3
Polar Surface Area 55.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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