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206761-92-4 molecular structure
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3-amino-1-(2,4,6-trifluorophenyl)thiourea

ChemBase ID: 51983
Molecular Formular: C7H6F3N3S
Molecular Mass: 221.2028496
Monoisotopic Mass: 221.02345287
SMILES and InChIs

SMILES:
NNC(=S)Nc1c(cc(cc1F)F)F
Canonical SMILES:
NNC(=S)Nc1c(F)cc(cc1F)F
InChI:
InChI=1S/C7H6F3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKey:
PCDKMJOBKHCATB-UHFFFAOYSA-N

Cite this record

CBID:51983 http://www.chembase.cn/molecule-51983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2,4,6-trifluorophenyl)thiourea
IUPAC Traditional name
3-amino-1-(2,4,6-trifluorophenyl)thiourea
Synonyms
4-(2,4,6-Trifluorophenyl)-3-thiosemicarbazide 97%
4-(2,4,6-Trifluorophenyl)-3-thiosemicarbazide
CAS Number
206761-92-4
MDL Number
MFCD00060564
PubChem SID
162056746
PubChem CID
2777970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.971729  H Acceptors
H Donor LogD (pH = 5.5) 1.8924525 
LogD (pH = 7.4) 1.8879203  Log P 1.8989104 
Molar Refractivity 52.7219 cm3 Polarizability 18.507437 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
204-205°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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