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97480-60-9 molecular structure
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(2,6-dimethylphenyl)thiourea

ChemBase ID: 233225
Molecular Formular: C9H12N2S
Molecular Mass: 180.26998
Monoisotopic Mass: 180.07211939
SMILES and InChIs

SMILES:
C(=S)(Nc1c(cccc1C)C)N
Canonical SMILES:
NC(=S)Nc1c(C)cccc1C
InChI:
InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKey:
ASNKJUONFPQYPC-UHFFFAOYSA-N

Cite this record

CBID:233225 http://www.chembase.cn/molecule-233225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-dimethylphenyl)thiourea
IUPAC Traditional name
2,6-dimethylphenylthiourea
Synonyms
N-(2,6-Dimethylphenyl)thiourea
N-(3,5-Dimethylphenyl)thiourea
N-(2,6-dimethylphenyl)thiourea
N-(2,6-二甲基苯基)硫脲
N-(3,5-二甲基苯基)硫脲
CAS Number
97480-60-9
6396-76-5
EC Number
229-005-8
MDL Number
MFCD00041173
MFCD00041165
Beilstein Number
2209836
3540063
PubChem SID
164289135
PubChem CID
853911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 853911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.560976  H Acceptors
H Donor LogD (pH = 5.5) 2.7940872 
LogD (pH = 7.4) 2.791285  Log P 2.794123 
Molar Refractivity 57.671 cm3 Polarizability 21.430777 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161 - 164°C expand Show data source
173-175°C expand Show data source
ca 195°C dec. expand Show data source
Hydrophobicity(logP)
0.623 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P280F-P301+P310-P330-P501A expand Show data source
Purity
95% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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