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167781-43-3 molecular structure
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3-(anthracen-9-ylmethyl)-1-benzoyl-3-methylthiourea

ChemBase ID: 156604
Molecular Formular: C24H20N2OS
Molecular Mass: 384.4934
Monoisotopic Mass: 384.12963427
SMILES and InChIs

SMILES:
CN(Cc1c2ccccc2cc2c1cccc2)C(=S)NC(=O)c1ccccc1
Canonical SMILES:
CN(C(=S)NC(=O)c1ccccc1)Cc1c2ccccc2cc2c1cccc2
InChI:
InChI=1S/C24H20N2OS/c1-26(24(28)25-23(27)17-9-3-2-4-10-17)16-22-20-13-7-5-11-18(20)15-19-12-6-8-14-21(19)22/h2-15H,16H2,1H3,(H,25,27,28)
InChIKey:
XYAXWYSMSAAWKE-UHFFFAOYSA-N

Cite this record

CBID:156604 http://www.chembase.cn/molecule-156604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(anthracen-9-ylmethyl)-1-benzoyl-3-methylthiourea
IUPAC Traditional name
3-(anthracen-9-ylmethyl)-1-benzoyl-3-methylthiourea
Synonyms
N-(9-Anthrylmethyl)-N′-benzoyl-N-methylthiourea
N-(9-蒽甲基)-N′-苯甲酰基-N-甲基硫脲
CAS Number
167781-43-3
MDL Number
MFCD03095496
PubChem SID
24886073
162250741
PubChem CID
4499003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
70350 external link Add to cart Please log in.
Data Source Data ID
PubChem 4499003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.929466  H Acceptors
H Donor LogD (pH = 5.5) 5.5195966 
LogD (pH = 7.4) 5.519597  Log P 5.519597 
Molar Refractivity 118.6763 cm3 Polarizability 48.0733 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-180 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C24H20N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 70350 external link
Other Notes
Hg(II) can be determined selectively by fluorescence in lower mikro-g/l range; thiophilic Ag(I) and Cu(I) do not interfere1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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