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32039-21-7 molecular structure
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3-(propan-2-yl)-1,2,4-thiadiazol-5-amine

ChemBase ID: 44092
Molecular Formular: C5H9N3S
Molecular Mass: 143.21006
Monoisotopic Mass: 143.0517183
SMILES and InChIs

SMILES:
n1c(nsc1N)C(C)C
Canonical SMILES:
Nc1snc(n1)C(C)C
InChI:
InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8)
InChIKey:
LSGLMPMOLFSULL-UHFFFAOYSA-N

Cite this record

CBID:44092 http://www.chembase.cn/molecule-44092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(propan-2-yl)-1,2,4-thiadiazol-5-amine
IUPAC Traditional name
3-isopropyl-1,2,4-thiadiazol-5-amine
Synonyms
3-Isopropyl-1,2,4-thiadiazol-5-ylamine
5-Amino-3-isopropyl-1,2,4-thiadiazole
CAS Number
32039-21-7
MDL Number
MFCD03093824
PubChem SID
162048855
PubChem CID
581957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 581957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.418027  H Acceptors
H Donor LogD (pH = 5.5) 1.7847316 
LogD (pH = 7.4) 1.7852372  Log P 1.7852436 
Molar Refractivity 39.0792 cm3 Polarizability 13.866639 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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