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13383-44-3 molecular structure
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3-tert-butyl-1,2,4-thiadiazol-5-amine

ChemBase ID: 43856
Molecular Formular: C6H11N3S
Molecular Mass: 157.23664
Monoisotopic Mass: 157.06736837
SMILES and InChIs

SMILES:
n1c(nsc1N)C(C)(C)C
Canonical SMILES:
Nc1snc(n1)C(C)(C)C
InChI:
InChI=1S/C6H11N3S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H2,7,8,9)
InChIKey:
QKMOPVJLRQVWKD-UHFFFAOYSA-N

Cite this record

CBID:43856 http://www.chembase.cn/molecule-43856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1,2,4-thiadiazol-5-amine
IUPAC Traditional name
3-tert-butyl-1,2,4-thiadiazol-5-amine
Synonyms
3-tert-butyl-1,2,4-thiadiazol-5-amine
3-(tert-Butyl)-1,2,4-thiadiazol-5-amine
5-Amino-3-(tert-butyl)-1,2,4-thiadiazole
3-(tert-Butyl)-1,2,4-thiadiazol-5-amine
CAS Number
13383-44-3
MDL Number
MFCD09865006
PubChem SID
162048619
PubChem CID
21688990

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.401054  H Acceptors
H Donor LogD (pH = 5.5) 2.3747685 
LogD (pH = 7.4) 2.3751528  Log P 2.3751578 
Molar Refractivity 43.5802 cm3 Polarizability 15.693279 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 - 162°C expand Show data source
Hydrophobicity(logP)
2.853 expand Show data source
Storage Warning
Harmful/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
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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