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107819-90-9 molecular structure
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tert-butyl N-({[(tert-butoxy)carbonyl]amino}(methylsulfanyl)methylidene)carbamate

ChemBase ID: 150602
Molecular Formular: C12H22N2O4S
Molecular Mass: 290.37908
Monoisotopic Mass: 290.13002819
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/SC
Canonical SMILES:
CS/C(=N\C(=O)OC(C)(C)C)/NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)
InChIKey:
UQJXXWHAJKRDKY-UHFFFAOYSA-N

Cite this record

CBID:150602 http://www.chembase.cn/molecule-150602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-({[(tert-butoxy)carbonyl]amino}(methylsulfanyl)methylidene)carbamate
IUPAC Traditional name
tert-butyl N-{[(tert-butoxycarbonyl)amino](methylsulfanyl)methylidene}carbamate
Synonyms
1,3-Di-Boc-2-methylisothiourea
N,N′-Bis(tert-butoxycarbonyl)-S-methylisothiourea
N,N′-Di-Boc-S-methylisothiourea
1,3-Bis(tert-butoxycarbonyl)-2-methyl-2-thiopseudourea
N,N′-Di-Boc-S-methylisothiourea
1,3-二-叔丁氧羰基-2-甲基异硫脲
N,N′-二-Boc-S-甲基异硫脲
N,N′-双(叔丁氧羰基)-S-甲基异硫脲
1,3-二(叔-丁氧基羰基)-2-甲基-2-异硫脲
N,N′-二-Boc-S-甲基异硫脲
CAS Number
107819-90-9
MDL Number
MFCD00239356
Beilstein Number
5815984
PubChem SID
24867547
24848738
162244763
PubChem CID
6376008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6376008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.469942  H Acceptors
H Donor LogD (pH = 5.5) 2.9616647 
LogD (pH = 7.4) 2.3224723  Log P 3.2279086 
Molar Refractivity 74.2325 cm3 Polarizability 29.381306 Å3
Polar Surface Area 76.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-121 °C expand Show data source
115-121 °C(lit.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3CO2CN=C(SCH3)NHCO2C(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439908 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 14563 external link
Other Notes
Reagent for the guanylation of amines1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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