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436095-85-1 molecular structure
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5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazole-2-thiol

ChemBase ID: 14380
Molecular Formular: C9H8FN3OS
Molecular Mass: 225.2427232
Monoisotopic Mass: 225.03721111
SMILES and InChIs

SMILES:
c1(NCc2oc(nn2)S)ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)NCc1nnc(o1)S
InChI:
InChI=1S/C9H8FN3OS/c10-6-1-3-7(4-2-6)11-5-8-12-13-9(15)14-8/h1-4,11H,5H2,(H,13,15)
InChIKey:
JJJUDPUJCHMLGO-UHFFFAOYSA-N

Cite this record

CBID:14380 http://www.chembase.cn/molecule-14380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazole-2-thiol
Synonyms
5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazole-2-thiol
CAS Number
436095-85-1
MDL Number
MFCD04035415
PubChem SID
160977687
PubChem CID
1133288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1133288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.494733  H Acceptors
H Donor LogD (pH = 5.5) 1.1046594 
LogD (pH = 7.4) 0.3034898  Log P 1.1452624 
Molar Refractivity 58.8165 cm3 Polarizability 20.849167 Å3
Polar Surface Area 50.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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