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14069-13-7 molecular structure
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5-[2-(pyrrolidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 17527
Molecular Formular: C8H14N4S
Molecular Mass: 198.28856
Monoisotopic Mass: 198.09391747
SMILES and InChIs

SMILES:
c1(CCN2CCCC2)nnc(s1)N
Canonical SMILES:
Nc1nnc(s1)CCN1CCCC1
InChI:
InChI=1S/C8H14N4S/c9-8-11-10-7(13-8)3-6-12-4-1-2-5-12/h1-6H2,(H2,9,11)
InChIKey:
QNKZCBMXVDBJOA-UHFFFAOYSA-N

Cite this record

CBID:17527 http://www.chembase.cn/molecule-17527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(pyrrolidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(pyrrolidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-Pyrrolidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-ylamine
CAS Number
14069-13-7
MDL Number
MFCD07186497
PubChem SID
160980834
PubChem CID
3163212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3163212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.9747715  H Acceptors
H Donor LogD (pH = 5.5) -2.5941715 
LogD (pH = 7.4) -0.83894473  Log P 0.26098937 
Molar Refractivity 55.673 cm3 Polarizability 20.170214 Å3
Polar Surface Area 55.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.748 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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