Home > Compound List > Compound details
25433-13-0 molecular structure
click picture or here to close

1-methyl-5-phenyl-1H-imidazole-2-thiol

ChemBase ID: 248438
Molecular Formular: C10H10N2S
Molecular Mass: 190.2648
Monoisotopic Mass: 190.05646933
SMILES and InChIs

SMILES:
n1(c(ncc1c1ccccc1)S)C
Canonical SMILES:
Cn1c(S)ncc1c1ccccc1
InChI:
InChI=1S/C10H10N2S/c1-12-9(7-11-10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,13)
InChIKey:
XGMUOBZHQAVQNX-UHFFFAOYSA-N

Cite this record

CBID:248438 http://www.chembase.cn/molecule-248438.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-phenyl-1H-imidazole-2-thiol
IUPAC Traditional name
1-methyl-5-phenylimidazole-2-thiol
Synonyms
1-methyl-5-phenyl-1H-imidazole-2-thiol
CAS Number
25433-13-0
MDL Number
MFCD01429053
PubChem SID
164304348
PubChem CID
716690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12861 external link Add to cart Please log in.
Data Source Data ID
PubChem 716690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.315101  H Acceptors
H Donor LogD (pH = 5.5) 2.301918 
LogD (pH = 7.4) 2.3734527  Log P 2.4231355 
Molar Refractivity 56.4063 cm3 Polarizability 22.962248 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
180 - 182°C expand Show data source
Hydrophobicity(logP)
2.918 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle