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30043-49-3 molecular structure
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1-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea

ChemBase ID: 158186
Molecular Formular: C7H12N4O3S2
Molecular Mass: 264.32518
Monoisotopic Mass: 264.03508226
SMILES and InChIs

SMILES:
CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC
Canonical SMILES:
CNC(=O)N(c1nnc(s1)S(=O)(=O)CC)C
InChI:
InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)
InChIKey:
KCOCSOWTADCKOL-UHFFFAOYSA-N

Cite this record

CBID:158186 http://www.chembase.cn/molecule-158186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(ethanesulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
IUPAC Traditional name
ethidimuron
Synonyms
Ethidimuron
赛唑隆/磺噻隆
CAS Number
30043-49-3
EC Number
250-010-6
MDL Number
MFCD00078690
Beilstein Number
551847
PubChem SID
24868962
162252322
PubChem CID
91596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45474 external link Add to cart Please log in.
Data Source Data ID
PubChem 91596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.654762  H Acceptors
H Donor LogD (pH = 5.5) -0.5419954 
LogD (pH = 7.4) -0.5419954  Log P -0.5419954 
Molar Refractivity 60.5573 cm3 Polarizability 23.239902 Å3
Polar Surface Area 92.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
YT0150000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
43-50/53 expand Show data source
Safety Statements
24-37-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H410 expand Show data source
GHS Precautionary statements
P273-P280-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C7H12N4O3S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45474 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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