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95333-64-5 molecular structure
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1-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-imidazole-2-thione

ChemBase ID: 131276
Molecular Formular: C10H10N2OS
Molecular Mass: 206.2642
Monoisotopic Mass: 206.05138395
SMILES and InChIs

SMILES:
c1cc(ccc1Cn1cc[nH]c1=S)O
Canonical SMILES:
Oc1ccc(cc1)Cn1cc[nH]c1=S
InChI:
InChI=1S/C10H10N2OS/c13-9-3-1-8(2-4-9)7-12-6-5-11-10(12)14/h1-6,13H,7H2,(H,11,14)
InChIKey:
WVWZHFJGVDNBDA-UHFFFAOYSA-N

Cite this record

CBID:131276 http://www.chembase.cn/molecule-131276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-imidazole-2-thione
IUPAC Traditional name
1-[(4-hydroxyphenyl)methyl]-3H-imidazole-2-thione
Synonyms
1-(4-Hydroxybenzyl)imidazole-2-thiol
CAS Number
95333-64-5
MDL Number
MFCD00079360
PubChem SID
162225554
PubChem CID
3035523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3035523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.437836  H Acceptors
H Donor LogD (pH = 5.5) 2.166529 
LogD (pH = 7.4) 2.1626658  Log P 2.1665783 
Molar Refractivity 59.8257 cm3 Polarizability 23.03965 Å3
Polar Surface Area 35.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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