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268551-65-1 molecular structure
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tert-butyl N-carbamothioylcarbamate

ChemBase ID: 64060
Molecular Formular: C6H12N2O2S
Molecular Mass: 176.23668
Monoisotopic Mass: 176.06194863
SMILES and InChIs

SMILES:
N(C(=S)N)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(=S)N
InChI:
InChI=1S/C6H12N2O2S/c1-6(2,3)10-5(9)8-4(7)11/h1-3H3,(H3,7,8,9,11)
InChIKey:
JKXQTODLIZBUDE-UHFFFAOYSA-N

Cite this record

CBID:64060 http://www.chembase.cn/molecule-64060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-carbamothioylcarbamate
IUPAC Traditional name
tert-butyl N-carbamothioylcarbamate
Synonyms
N-Boc-thiourea
N-Boc-thiourea
N-Boc-硫脲
CAS Number
268551-65-1
MDL Number
MFCD04039987
PubChem SID
162029799
24881411
PubChem CID
4095660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4095660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.655191  H Acceptors
H Donor LogD (pH = 5.5) 1.1875942 
LogD (pH = 7.4) 1.164739  Log P 1.1878948 
Molar Refractivity 46.1286 cm3 Polarizability 18.273645 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 °C (dec.)(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
42/43 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
H3CC(CH3)2OC(O)NHC(S)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 592765 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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