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76572-70-8 molecular structure
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3-ethyl-1-{[(2-hydroxyphenyl)methylidene]amino}thiourea

ChemBase ID: 142642
Molecular Formular: C10H13N3OS
Molecular Mass: 223.29472
Monoisotopic Mass: 223.07793305
SMILES and InChIs

SMILES:
CCNC(=S)N/N=C/c1ccccc1O
Canonical SMILES:
CCNC(=S)N/N=C/c1ccccc1O
InChI:
InChI=1S/C10H13N3OS/c1-2-11-10(15)13-12-7-8-5-3-4-6-9(8)14/h3-7,14H,2H2,1H3,(H2,11,13,15)
InChIKey:
PQOOQEGYZITVNT-UHFFFAOYSA-N

Cite this record

CBID:142642 http://www.chembase.cn/molecule-142642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1-{[(2-hydroxyphenyl)methylidene]amino}thiourea
IUPAC Traditional name
3-ethyl-1-{[(2-hydroxyphenyl)methylidene]amino}thiourea
Synonyms
2-Hydroxybenzaldehyde N-ethylthiosemicarbazone
2-羟基苯甲醛 N-乙基硫代缩氨脲
CAS Number
76572-70-8
MDL Number
MFCD00475746
PubChem SID
24884157
162236868
PubChem CID
5999277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
657956 external link Add to cart Please log in.
Data Source Data ID
PubChem 5999277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 1.9237313  Log P 1.942203 
Molar Refractivity 65.8588 cm3 Polarizability 24.727655 Å3
Polar Surface Area 56.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.759039 
H Acceptors H Donor
LogD (pH = 5.5) 1.9417865 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-166 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
C10H13N3OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657956 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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