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2001-93-6 molecular structure
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pyrimidine-2,4-dithiol

ChemBase ID: 102425
Molecular Formular: C4H4N2S2
Molecular Mass: 144.21796
Monoisotopic Mass: 143.98159014
SMILES and InChIs

SMILES:
Sc1nc(S)ncc1
Canonical SMILES:
Sc1ccnc(n1)S
InChI:
InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey:
ZEQIWKHCJWRNTH-UHFFFAOYSA-N

Cite this record

CBID:102425 http://www.chembase.cn/molecule-102425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-2,4-dithiol
IUPAC Traditional name
2,4-dithiopyrimidine
Synonyms
2,4-Dimercaptopyrimidine
Dithiouracil
2,4-DITHIOPYRIMIDINE
CAS Number
2001-93-6
EC Number
217-894-5
PubChem SID
162089940
PubChem CID
1712448

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02101619 external link Add to cart Please log in.
Data Source Data ID
PubChem 1712448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.939042  H Acceptors
H Donor LogD (pH = 5.5) 1.4944596 
LogD (pH = 7.4) 0.96043795  Log P 1.5093933 
Molar Refractivity 39.0014 cm3 Polarizability 14.673913 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
279-281°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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