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352431-28-8 molecular structure
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(4,4,5,5-2H4)imidazolidine-2-thione

ChemBase ID: 171552
Molecular Formular: C3H6N2S
Molecular Mass: 102.15814
Monoisotopic Mass: 102.0251692
SMILES and InChIs

SMILES:
C1CNC(=S)N1
Canonical SMILES:
S=C1NCCN1
InChI:
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChIKey:
PDQAZBWRQCGBEV-UHFFFAOYSA-N

Cite this record

CBID:171552 http://www.chembase.cn/molecule-171552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4,4,5,5-2H4)imidazolidine-2-thione
IUPAC Traditional name
(4,4,5,5-2H4)imidazolidine-2-thione
Synonyms
Imidazoline-2-thiol-d4
1,3-Ethylenethiourea-d4
2-Imidazoline-2-thiol-d4
Mercaptoimidazoline-d4
2-Imidazolidinethione-4,5-d4
CAS Number
352431-28-8
PubChem SID
164227462
PubChem CID
45039552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I367002 external link Add to cart
PubChem 45039552 external link
Data Source Data ID Price
TRC
I367002 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.56506  H Acceptors
H Donor LogD (pH = 5.5) -0.19813727 
LogD (pH = 7.4) -0.19813755  Log P -0.19813709 
Molar Refractivity 28.9579 cm3 Polarizability 11.233795 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
200-202°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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