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7204-48-0 molecular structure
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tert-butylthiourea

ChemBase ID: 52061
Molecular Formular: C5H12N2S
Molecular Mass: 132.22718
Monoisotopic Mass: 132.07211939
SMILES and InChIs

SMILES:
N(C(=S)N)C(C)(C)C
Canonical SMILES:
NC(=S)NC(C)(C)C
InChI:
InChI=1S/C5H12N2S/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
InChIKey:
RYOCWONLFFPYMN-UHFFFAOYSA-N

Cite this record

CBID:52061 http://www.chembase.cn/molecule-52061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butylthiourea
IUPAC Traditional name
tert-butylthiourea
Synonyms
N-(tert-Butyl)thiourea
1-tert-Butyl-2-thiourea
N-(tert-Butyl)thiourea
tert-butylthiourea
N-(叔丁基)硫脲
CAS Number
7204-48-0
MDL Number
MFCD00041192
Beilstein Number
1744506
PubChem SID
162056824
PubChem CID
737374

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.626839  H Acceptors
H Donor LogD (pH = 5.5) 0.8036714 
LogD (pH = 7.4) 0.8036714  Log P 0.8036714 
Molar Refractivity 39.8358 cm3 Polarizability 15.655692 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170 - 172°C expand Show data source
171-172°C expand Show data source
172-176°C expand Show data source
Hydrophobicity(logP)
0.543 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P280F-P308+P313-P330-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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