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15777-44-3 molecular structure
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N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-chloroacetamide

ChemBase ID: 31254
Molecular Formular: C8H12ClN3OS
Molecular Mass: 233.71838
Monoisotopic Mass: 233.0389607
SMILES and InChIs

SMILES:
c1(sc(nn1)CCCC)NC(=O)CCl
Canonical SMILES:
CCCCc1nnc(s1)NC(=O)CCl
InChI:
InChI=1S/C8H12ClN3OS/c1-2-3-4-7-11-12-8(14-7)10-6(13)5-9/h2-5H2,1H3,(H,10,12,13)
InChIKey:
SEJIXCOQUMLMFB-UHFFFAOYSA-N

Cite this record

CBID:31254 http://www.chembase.cn/molecule-31254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-chloroacetamide
IUPAC Traditional name
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-chloroacetamide
Synonyms
N-(5-Butyl-[1,3,4]thiadiazol-2-yl)-2-chloro-acetamide
CAS Number
15777-44-3
MDL Number
MFCD03968047
PubChem SID
160994561
PubChem CID
167430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 167430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.298206  H Acceptors
H Donor LogD (pH = 5.5) 1.9203262 
LogD (pH = 7.4) 1.9198127  Log P 1.920334 
Molar Refractivity 58.7483 cm3 Polarizability 21.388884 Å3
Polar Surface Area 54.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.229 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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