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14080-55-8 molecular structure
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thieno[2,3-d]pyrimidine-4-thiol

ChemBase ID: 122337
Molecular Formular: C6H4N2S2
Molecular Mass: 168.23936
Monoisotopic Mass: 167.98159014
SMILES and InChIs

SMILES:
c12c(ncnc1S)scc2
Canonical SMILES:
Sc1ncnc2c1ccs2
InChI:
InChI=1S/C6H4N2S2/c9-5-4-1-2-10-6(4)8-3-7-5/h1-3H,(H,7,8,9)
InChIKey:
CJRCQIKVDNTHCO-UHFFFAOYSA-N

Cite this record

CBID:122337 http://www.chembase.cn/molecule-122337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thieno[2,3-d]pyrimidine-4-thiol
IUPAC Traditional name
thieno[2,3-d]pyrimidine-4-thiol
Synonyms
thieno[2,3-d]pyrimidine-4-thiol
CAS Number
14080-55-8
MDL Number
MFCD03964666
PubChem SID
162216690
PubChem CID
2240043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2240043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.367952  H Acceptors
H Donor LogD (pH = 5.5) 1.9752599 
LogD (pH = 7.4) 1.6807156  Log P 1.980887 
Molar Refractivity 44.3383 cm3 Polarizability 17.120834 Å3
Polar Surface Area 25.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
261 - 263°C expand Show data source
Hydrophobicity(logP)
1.896 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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