7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one

C5H2N4OS — CID 135767390

IUPAC7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one
SMILESO=C1N=Nc2c1[nH]cnc2=S
InChIInChI=1S/C5H2N4OS/c10-4-2-3(8-9-4)5(11)7-1-6-2/h1H,(H,6,7,11)
InChIKeyFCYNYOIXSKRKAQ-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.38
Rot. Bonds

About 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one

7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one (PubChem CID 135767390) has the molecular formula C5H2N4OS and a molecular weight of 166.17 g/mol. Its IUPAC name is 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one.

Molecular Properties

Compound Name7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one
PubChem CID135767390
Molecular FormulaC5H2N4OS
Molecular Weight166.17 g/mol
Exact Mass165.99
IUPAC Name7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one
SMILESO=C1N=Nc2c1[nH]cnc2=S
InChIInChI=1S/C5H2N4OS/c10-4-2-3(8-9-4)5(11)7-1-6-2/h1H,(H,6,7,11)
InChIKeyFCYNYOIXSKRKAQ-UHFFFAOYSA-N
XLogP1.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 130840982
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CID 106523099
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6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
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Frequently Asked Questions

What is the IUPAC name of 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one?
The IUPAC name of 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one (CID 135767390) is 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one.
What is the SMILES notation for 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one?
The canonical SMILES for 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one is O=C1N=Nc2c1[nH]cnc2=S.
What is the InChIKey of 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one?
The InChIKey is FCYNYOIXSKRKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N4OS/c10-4-2-3(8-9-4)5(11)7-1-6-2/h1H,(H,6,7,11).
What are the key properties of 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one?
7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one has a molecular weight of 166.17 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one is sourced from PubChem (CID 135767390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).