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71058-35-0 molecular structure
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3-amino-1-(2,6-dimethylphenyl)thiourea

ChemBase ID: 52410
Molecular Formular: C9H13N3S
Molecular Mass: 195.28462
Monoisotopic Mass: 195.08301843
SMILES and InChIs

SMILES:
NNC(=S)Nc1c(cccc1C)C
Canonical SMILES:
NNC(=S)Nc1c(C)cccc1C
InChI:
InChI=1S/C9H13N3S/c1-6-4-3-5-7(2)8(6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKey:
YEOAXWBYZFHOIZ-UHFFFAOYSA-N

Cite this record

CBID:52410 http://www.chembase.cn/molecule-52410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2,6-dimethylphenyl)thiourea
IUPAC Traditional name
3-amino-1-(2,6-dimethylphenyl)thiourea
Synonyms
4-(2,6-Dimethylphenyl)-3-thiosemicarbazide
4-(2,6-Dimethylphenyl)-3-thiosemicarbazide
4-(2,6-二甲基苯基)-3-氨基硫脲
CAS Number
71058-35-0
MDL Number
MFCD00041281
Beilstein Number
6768435
PubChem SID
162057173
PubChem CID
736213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.512551  H Acceptors
H Donor LogD (pH = 5.5) 2.4912808 
LogD (pH = 7.4) 2.4943953  Log P 2.4976473 
Molar Refractivity 62.1551 cm3 Polarizability 22.851173 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220-222°C(dec) expand Show data source
ca 225°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download 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
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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