Home > Compound List > Compound details
477859-71-5 molecular structure
click picture or here to close

4-(4-methylphenyl)pyrimidine-2-thiol

ChemBase ID: 40258
Molecular Formular: C11H10N2S
Molecular Mass: 202.2755
Monoisotopic Mass: 202.05646933
SMILES and InChIs

SMILES:
n1c(nccc1c1ccc(cc1)C)S
Canonical SMILES:
Cc1ccc(cc1)c1ccnc(n1)S
InChI:
InChI=1S/C11H10N2S/c1-8-2-4-9(5-3-8)10-6-7-12-11(14)13-10/h2-7H,1H3,(H,12,13,14)
InChIKey:
ZRXJKQAUCSXMTF-UHFFFAOYSA-N

Cite this record

CBID:40258 http://www.chembase.cn/molecule-40258.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylphenyl)pyrimidine-2-thiol
IUPAC Traditional name
4-(4-methylphenyl)pyrimidine-2-thiol
Synonyms
4-(4-Methylphenyl)-2-pyrimidinethiol
CAS Number
477859-71-5
MDL Number
MFCD01315005
PubChem SID
162045021
PubChem CID
1490196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1490196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.7487545  H Acceptors
H Donor LogD (pH = 5.5) 3.3681855 
LogD (pH = 7.4) 3.3663573  Log P 3.3682258 
Molar Refractivity 60.4835 cm3 Polarizability 24.387403 Å3
Polar Surface Area 25.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290 (dec) °C expand Show data source
290°C(dec) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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