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6336-50-1 molecular structure
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6-benzyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

ChemBase ID: 58700
Molecular Formular: C11H10N2OS
Molecular Mass: 218.2749
Monoisotopic Mass: 218.05138395
SMILES and InChIs

SMILES:
c1c(nc([nH]c1=O)S)Cc1ccccc1
Canonical SMILES:
O=c1cc(Cc2ccccc2)nc([nH]1)S
InChI:
InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKey:
PNXBXCRWXNESOV-UHFFFAOYSA-N

Cite this record

CBID:58700 http://www.chembase.cn/molecule-58700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-benzyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
6-benzyl-2-sulfanyl-3H-pyrimidin-4-one
Synonyms
6-Benzyl-2-mercaptopyrimidin-4(3H)-one
CAS Number
6336-50-1
MDL Number
MFCD16618433
PubChem SID
162063463
PubChem CID
685814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
063884 external link Add to cart Please log in.
Data Source Data ID
PubChem 685814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.76942  H Acceptors
H Donor LogD (pH = 5.5) 2.315155 
LogD (pH = 7.4) 1.7306768  Log P 2.3362265 
Molar Refractivity 63.0561 cm3 Polarizability 23.58374 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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