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

C7H8N4OS — CID 135667593

IUPAC5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2[nH]ncc2c1=O
InChIInChI=1S/C7H8N4OS/c1-2-11-6(12)4-3-8-10-5(4)9-7(11)13/h3H,2H2,1H3,(H2,8,9,10,13)
InChIKeyIDHYIBPPFQZSDS-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.80
Rot. Bonds1

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

5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135667593) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135667593
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2[nH]ncc2c1=O
InChIInChI=1S/C7H8N4OS/c1-2-11-6(12)4-3-8-10-5(4)9-7(11)13/h3H,2H2,1H3,(H2,8,9,10,13)
InChIKeyIDHYIBPPFQZSDS-UHFFFAOYSA-N
XLogP0.80
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135667593) is 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is CCn1c(=S)[nH]c2[nH]ncc2c1=O.
What is the InChIKey of 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IDHYIBPPFQZSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-2-11-6(12)4-3-8-10-5(4)9-7(11)13/h3H,2H2,1H3,(H2,8,9,10,13).
What are the key properties of 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 196.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135667593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).