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MFCD03011851 molecular structure
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[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]thiourea

ChemBase ID: 40573
Molecular Formular: C6H8F3N3OS
Molecular Mass: 227.2074296
Monoisotopic Mass: 227.03401755
SMILES and InChIs

SMILES:
N(=C(\CC(=O)C(F)(F)F)/C)/NC(=S)N
Canonical SMILES:
C/C(=N\NC(=S)N)/CC(=O)C(F)(F)F
InChI:
InChI=1S/C6H8F3N3OS/c1-3(11-12-5(10)14)2-4(13)6(7,8)9/h2H2,1H3,(H3,10,12,14)/b11-3+
InChIKey:
QIFOKILIASMLAC-QDEBKDIKSA-N

Cite this record

CBID:40573 http://www.chembase.cn/molecule-40573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]thiourea
[(E)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]thiourea
IUPAC Traditional name
(5,5,5-trifluoro-4-oxopentan-2-ylidene)aminothiourea
(E)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)aminothiourea
Synonyms
2-(4,4,4-Trifluoro-1-methyl-3-oxobutylidene)-1-hydrazinecarbothioamide
MDL Number
MFCD03011851
PubChem SID
162045336
PubChem CID
9582384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9582384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.727105  H Acceptors
H Donor LogD (pH = 5.5) 1.4399855 
LogD (pH = 7.4) 1.4399946  Log P 1.4399986 
Molar Refractivity 48.6908 cm3 Polarizability 17.809067 Å3
Polar Surface Area 67.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144 - 145 °C expand Show data source
144-145°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
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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