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25372-32-1 molecular structure
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1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol

ChemBase ID: 244487
Molecular Formular: C12H14N2S
Molecular Mass: 218.31796
Monoisotopic Mass: 218.08776946
SMILES and InChIs

SMILES:
n1(c(ncc1)S)c1c(C(C)C)cccc1
Canonical SMILES:
CC(c1ccccc1n1ccnc1S)C
InChI:
InChI=1S/C12H14N2S/c1-9(2)10-5-3-4-6-11(10)14-8-7-13-12(14)15/h3-9H,1-2H3,(H,13,15)
InChIKey:
IRSKIHWLEWBFFC-UHFFFAOYSA-N

Cite this record

CBID:244487 http://www.chembase.cn/molecule-244487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(propan-2-yl)phenyl]-1H-imidazole-2-thiol
IUPAC Traditional name
1-(2-isopropylphenyl)imidazole-2-thiol
Synonyms
1-(2-isopropylphenyl)-1H-imidazole-2-thiol
CAS Number
25372-32-1
MDL Number
MFCD06382007
PubChem SID
164300397
PubChem CID
4961781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12052 external link Add to cart Please log in.
Data Source Data ID
PubChem 4961781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.362673  H Acceptors
H Donor LogD (pH = 5.5) 3.319734 
LogD (pH = 7.4) 3.4051368  Log P 3.4507 
Molar Refractivity 75.6803 cm3 Polarizability 25.959267 Å3
Polar Surface Area 17.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
174 - 176°C expand Show data source
Hydrophobicity(logP)
4.139 expand Show data source
Purity
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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