4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one

C5H4N4OS — CID 135443392

IUPAC4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
SMILESO=c1[nH]c(=S)c2cn[nH]c2[nH]1
InChIInChI=1S/C5H4N4OS/c10-5-7-3-2(1-6-9-3)4(11)8-5/h1H,(H3,6,7,8,9,10,11)
InChIKeyKDAAPQIIYTZQEZ-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.31
Rot. Bonds

About 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one

4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one (PubChem CID 135443392) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
PubChem CID135443392
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Name4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
SMILESO=c1[nH]c(=S)c2cn[nH]c2[nH]1
InChIInChI=1S/C5H4N4OS/c10-5-7-3-2(1-6-9-3)4(11)8-5/h1H,(H3,6,7,8,9,10,11)
InChIKeyKDAAPQIIYTZQEZ-UHFFFAOYSA-N
XLogP0.31
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
The IUPAC name of 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one (CID 135443392) is 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one.
What is the SMILES notation for 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
The canonical SMILES for 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one is O=c1[nH]c(=S)c2cn[nH]c2[nH]1.
What is the InChIKey of 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
The InChIKey is KDAAPQIIYTZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4OS/c10-5-7-3-2(1-6-9-3)4(11)8-5/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one has a molecular weight of 168.18 g/mol, XLogP of 0.31, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-6-one is sourced from PubChem (CID 135443392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).