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321724-19-0 molecular structure
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4,5-dimethyl-1,2-dihydropyrimidine-2-thione

ChemBase ID: 180026
Molecular Formular: C6H8N2S
Molecular Mass: 140.20612
Monoisotopic Mass: 140.04081927
SMILES and InChIs

SMILES:
c1(=S)nc(c(c[nH]1)C)C
Canonical SMILES:
Cc1nc(=S)[nH]cc1C
InChI:
InChI=1S/C6H8N2S/c1-4-3-7-6(9)8-5(4)2/h3H,1-2H3,(H,7,8,9)
InChIKey:
IVYAMTGRPUIBAB-UHFFFAOYSA-N

Cite this record

CBID:180026 http://www.chembase.cn/molecule-180026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethyl-1,2-dihydropyrimidine-2-thione
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
IUPAC Traditional name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
4,5-dimethyl-1H-pyrimidine-2-thione
Synonyms
4,5-Dimethyl-1H-pyrimidine-2-thione
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)Pyrimidine
CAS Number
321724-19-0
64942-98-9
PubChem SID
164235936
PubChem CID
13853253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHH06031 external link Add to cart Please log in.
Data Source Data ID
PubChem 13853253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.508755  H Acceptors
H Donor LogD (pH = 5.5) 0.89498806 
LogD (pH = 7.4) 0.89210546  Log P 0.89508873 
Molar Refractivity 41.9033 cm3 Polarizability 16.136398 Å3
Polar Surface Area 24.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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