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5351-90-6 molecular structure
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{[(2-hydroxyphenyl)methylidene]amino}thiourea

ChemBase ID: 142480
Molecular Formular: C8H9N3OS
Molecular Mass: 195.24156
Monoisotopic Mass: 195.04663292
SMILES and InChIs

SMILES:
c1ccc(c(c1)/C=N/NC(=S)N)O
Canonical SMILES:
NC(=S)N/N=C/c1ccccc1O
InChI:
InChI=1S/C8H9N3OS/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-5,12H,(H3,9,11,13)
InChIKey:
OHNSRYBTSVDDKA-UHFFFAOYSA-N

Cite this record

CBID:142480 http://www.chembase.cn/molecule-142480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2-hydroxyphenyl)methylidene]amino}thiourea
IUPAC Traditional name
[(2-hydroxyphenyl)methylidene]aminothiourea
Synonyms
2-Hydroxybenzaldehyde thiosemicarbazone
2-[(2-Hydroxyphenyl)methylene]hydrazinecarbothioamide
o-Hydroxybenzaldehyde thiosemicarbazone
Salicylaldehyde thiosemicarbazone
2-[(2-羟苯基)亚甲基]肼硫代酰胺
2-羟基苯甲醛缩氨基硫脲
邻羟基苯甲醛缩氨基硫脲
水杨醛缩氨基硫脲
CAS Number
5351-90-6
MDL Number
MFCD00188550
PubChem SID
162236709
24884378
PubChem CID
5375397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658774 external link Add to cart Please log in.
Data Source Data ID
PubChem 5375397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.759587  H Acceptors
H Donor LogD (pH = 5.5) 1.3613545 
LogD (pH = 7.4) 1.3432871  Log P 1.361719 
Molar Refractivity 56.2135 cm3 Polarizability 21.042578 Å3
Polar Surface Area 70.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>230 °C expand Show data source
RTECS
VN6125000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Linear Formula
HOC6H4CH=NNHC(S)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658774 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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