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51581-49-8 molecular structure
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1-(3-methoxyphenyl)-1H-imidazole-2-thiol

ChemBase ID: 116786
Molecular Formular: C10H10N2OS
Molecular Mass: 206.2642
Monoisotopic Mass: 206.05138395
SMILES and InChIs

SMILES:
n1(c(ncc1)S)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)n1ccnc1S
InChI:
InChI=1S/C10H10N2OS/c1-13-9-4-2-3-8(7-9)12-6-5-11-10(12)14/h2-7H,1H3,(H,11,14)
InChIKey:
OYPIEMPXXPPBHS-UHFFFAOYSA-N

Cite this record

CBID:116786 http://www.chembase.cn/molecule-116786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxyphenyl)-1H-imidazole-2-thiol
IUPAC Traditional name
1-(3-methoxyphenyl)imidazole-2-thiol
Synonyms
1-(3-methoxyphenyl)-1H-imidazole-2-thiol
CAS Number
51581-49-8
MDL Number
MFCD06375925
PubChem SID
162101606
PubChem CID
4961705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4961705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9741335  H Acceptors
H Donor LogD (pH = 5.5) 1.8718175 
LogD (pH = 7.4) 1.9025322  Log P 2.004 
Molar Refractivity 67.9527 cm3 Polarizability 22.99754 Å3
Polar Surface Area 27.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
149 - 151°C expand Show data source
Partition Coefficient
1.303 expand Show data source
Hydrophobicity(logP)
2.692 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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