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1004-76-8 molecular structure
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5,6-diamino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 107584
Molecular Formular: C4H6N4OS
Molecular Mass: 158.18164
Monoisotopic Mass: 158.02623183
SMILES and InChIs

SMILES:
Nc1c(N)c(=O)[nH]c(=S)[nH]1
Canonical SMILES:
Nc1[nH]c(=S)[nH]c(=O)c1N
InChI:
InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey:
QYSWOQHLIDKEOL-UHFFFAOYSA-N

Cite this record

CBID:107584 http://www.chembase.cn/molecule-107584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diamino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
5,6-diamino-2-sulfanylidene-1,3-dihydropyrimidin-4-one
Synonyms
5,6-Diamino-2-thiouracil
4,5-Diamino-6-hydroxy-2-mercaptopyrimidine
5,6-Diamino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone
5,6-Diamino-2-thio-uracil
2-Mercapto-4,5-diamino-6-hydroxypyrimidine
4,5-Diamino-2-mercaptopyrimidin-6-ol
4,5-Diamino-6-hydroxy-2-mercaptopyrimidine
NSC 147804
NSC 45759
5,6-Diamino-2-thiouracil
4,5-DIAMINO-6-HYDROXY-2-THIOPYRIMIDINE
5,6-diamino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
5,6-二氨基-4-羟基-2-巯基嘧啶
4,5-二氨基-2-硫脲嘧啶
CAS Number
1004-76-8
EC Number
213-727-5
MDL Number
MFCD00012187
PubChem SID
162093255
24893540
PubChem CID
1201437

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -1.4996397  Log P -1.350626 
Molar Refractivity 50.5211 cm3 Polarizability 15.230068 Å3
Polar Surface Area 93.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 7.7809896 
H Acceptors H Donor
LogD (pH = 5.5) -1.3542414 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Aqueous Sodium Hydroxide expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
Partition Coefficient
-1.387 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
85% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C4H6N4OS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05204248 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D17807 external link
Other Notes
remainder inorganic salts
Packaging
25, 100 g in poly bottle
Toronto Research Chemicals - D416815 external link
Key intermediate in the production of anticancer and analgesic agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Novellino, E., et al.: J. Med. Chem., 48, 8253 (2005)
  • • Chauhan, P., et al.: Bioorg. Med. Chem., 13, 3513 (2005)
  • • Lee, K., et al.: Eur. J. Med. Chem., 41, 1347 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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