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927-67-3 molecular structure
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propylthiourea

ChemBase ID: 52208
Molecular Formular: C4H10N2S
Molecular Mass: 118.2006
Monoisotopic Mass: 118.05646933
SMILES and InChIs

SMILES:
N(C(=S)N)CCC
Canonical SMILES:
CCCNC(=S)N
InChI:
InChI=1S/C4H10N2S/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
InChIKey:
UHGKYJXJYJWDAM-UHFFFAOYSA-N

Cite this record

CBID:52208 http://www.chembase.cn/molecule-52208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propylthiourea
IUPAC Traditional name
propylthiourea
Synonyms
1-Propyl-2-thiourea
N-(n-Propyl)thiourea
Propylthiourea
Thiourea, silica gel supported
3-(1-Thioureido)propyl, functionalized silica gel
N-propylthiourea
正丙基硫脲
丙基硫脲
硅胶负载硫脲
3-(1-硫脲基)丙基官能化硅胶
CAS Number
927-67-3
EC Number
213-158-2
MDL Number
MFCD00041195
Beilstein Number
1743064
PubChem SID
162056971
24870156
PubChem CID
1615208

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.777971  H Acceptors
H Donor LogD (pH = 5.5) 0.62904215 
LogD (pH = 7.4) 0.62904215  Log P 0.62904215 
Molar Refractivity 35.3028 cm3 Polarizability 13.810332 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
109-112°C expand Show data source
110-111°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
- expand Show data source
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22 expand Show data source
25 expand Show data source
Safety Statements
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P280F-P309-P310 expand Show data source
Purity
98% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Particle Size
200-400 mesh expand Show data source
Pore Size
60 Å pore size expand Show data source
Surface Area
500 m2/g expand Show data source
Extent of Labeling
1.1 mmol/g loading expand Show data source
Empirical Formula (Hill Notation)
C4H10N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569879 external link
Application
Metal Scavenger: Pd, Pt, Rh, Ru, and Hg
Packaging
5, 25, 100 g in glass bottle
Sigma Aldrich - 46427 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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