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14068-54-3 molecular structure
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5-butyl-1,3,4-thiadiazol-2-amine

ChemBase ID: 37587
Molecular Formular: C6H11N3S
Molecular Mass: 157.23664
Monoisotopic Mass: 157.06736837
SMILES and InChIs

SMILES:
s1c(nnc1CCCC)N
Canonical SMILES:
CCCCc1nnc(s1)N
InChI:
InChI=1S/C6H11N3S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3,(H2,7,9)
InChIKey:
ZVMPWERUANCLFH-UHFFFAOYSA-N

Cite this record

CBID:37587 http://www.chembase.cn/molecule-37587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-butyl-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-butyl-1,3,4-thiadiazol-2-amine
Synonyms
5-Butyl-1,3,4-thiadiazol-2-amine
5-Butyl-[1,3,4]thiadiazol-2-ylamine
CAS Number
14068-54-3
MDL Number
MFCD00719784
PubChem SID
161000894
PubChem CID
1622592

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.051224  H Acceptors
H Donor LogD (pH = 5.5) 1.3163301 
LogD (pH = 7.4) 1.3163536  Log P 1.3163539 
Molar Refractivity 43.8325 cm3 Polarizability 15.694354 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
192 - 194 °C expand Show data source
192 - 194°C expand Show data source
Partition Coefficient
2.736 expand Show data source
Hydrophobicity(logP)
1.48 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
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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