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158063-54-8 molecular structure
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4-(trifluoromethyl)pyridine-3-carbothioamide

ChemBase ID: 99761
Molecular Formular: C7H5F3N2S
Molecular Mass: 206.1882096
Monoisotopic Mass: 206.01255383
SMILES and InChIs

SMILES:
n1cc(c(cc1)C(F)(F)F)C(=S)N
Canonical SMILES:
NC(=S)c1cnccc1C(F)(F)F
InChI:
InChI=1S/C7H5F3N2S/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)
InChIKey:
HOPAEPDXFOSQMZ-UHFFFAOYSA-N

Cite this record

CBID:99761 http://www.chembase.cn/molecule-99761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)pyridine-3-carbothioamide
IUPAC Traditional name
4-(trifluoromethyl)pyridine-3-carbothioamide
Synonyms
4-(Trifluoromethyl)nicotinthioamide
4-(Trifluoromethyl)pyridine-3-thiocarboxamide 95+%
4-(trifluoromethyl)pyridine-3-carbothioamide
CAS Number
158063-54-8
MDL Number
MFCD00205806
PubChem SID
162086010
PubChem CID
2777771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.586823  H Acceptors
H Donor LogD (pH = 5.5) 1.3597227 
LogD (pH = 7.4) 1.3738887  Log P 1.3739318 
Molar Refractivity 46.9441 cm3 Polarizability 16.804314 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-156°C expand Show data source
Storage Warning
Irritant/Stench 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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