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14068-78-1 molecular structure
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5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 144129
Molecular Formular: C6H12N4S
Molecular Mass: 172.25128
Monoisotopic Mass: 172.0782674
SMILES and InChIs

SMILES:
CN(C)CCc1nnc(s1)N
Canonical SMILES:
CN(CCc1nnc(s1)N)C
InChI:
InChI=1S/C6H12N4S/c1-10(2)4-3-5-8-9-6(7)11-5/h3-4H2,1-2H3,(H2,7,9)
InChIKey:
LQQWVVCJYSVFEF-UHFFFAOYSA-N

Cite this record

CBID:144129 http://www.chembase.cn/molecule-144129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-[2-(Dimethylamino)ethyl]-1,3,4-thiadiazol-2-amine
5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-amine
CAS Number
14068-78-1
MDL Number
MFCD08691759
PubChem SID
162238346
PubChem CID
28065408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.974911  H Acceptors
H Donor LogD (pH = 5.5) -2.7987406 
LogD (pH = 7.4) -1.0246977  Log P -0.1448081 
Molar Refractivity 48.132 cm3 Polarizability 17.22386 Å3
Polar Surface Area 55.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C6H12N4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00272 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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