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39512-80-6 molecular structure
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1,2,4-oxadiazole-3-carbothioamide

ChemBase ID: 143999
Molecular Formular: C3H3N3OS
Molecular Mass: 129.14042
Monoisotopic Mass: 128.99968273
SMILES and InChIs

SMILES:
c1nc(no1)C(=S)N
Canonical SMILES:
NC(=S)c1nocn1
InChI:
InChI=1S/C3H3N3OS/c4-2(8)3-5-1-7-6-3/h1H,(H2,4,8)
InChIKey:
XSQHJTHMNXYPPY-UHFFFAOYSA-N

Cite this record

CBID:143999 http://www.chembase.cn/molecule-143999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-oxadiazole-3-carbothioamide
IUPAC Traditional name
1,2,4-oxadiazole-3-carbothioamide
Synonyms
1,2,4-Oxadiazole-3-carbothioamide
1,2,4-oxadiazole-3-carbothioamide
CAS Number
39512-80-6
MDL Number
MFCD00457756
PubChem SID
162238216
PubChem CID
3099489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3099489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.876857  H Acceptors
H Donor LogD (pH = 5.5) 0.055360198 
LogD (pH = 7.4) 0.05526738  Log P 0.055361383 
Molar Refractivity 33.4043 cm3 Polarizability 11.727329 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C3H3N3OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00421 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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