6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine

C6H9N3O2S — CID 82405467

IUPAC6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine
SMILESNc1n[nH]c2c1CCS(=O)(=O)C2
InChIInChI=1S/C6H9N3O2S/c7-6-4-1-2-12(10,11)3-5(4)8-9-6/h1-3H2,(H3,7,8,9)
InChIKeyBUFYECYBAKJLIT-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.54
Rot. Bonds

About 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine

6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine (PubChem CID 82405467) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine.

Molecular Properties

Compound Name6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine
PubChem CID82405467
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine
SMILESNc1n[nH]c2c1CCS(=O)(=O)C2
InChIInChI=1S/C6H9N3O2S/c7-6-4-1-2-12(10,11)3-5(4)8-9-6/h1-3H2,(H3,7,8,9)
InChIKeyBUFYECYBAKJLIT-UHFFFAOYSA-N
XLogP-0.54
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine?
The IUPAC name of 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine (CID 82405467) is 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine.
What is the SMILES notation for 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine?
The canonical SMILES for 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine is Nc1n[nH]c2c1CCS(=O)(=O)C2.
What is the InChIKey of 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine?
The InChIKey is BUFYECYBAKJLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c7-6-4-1-2-12(10,11)3-5(4)8-9-6/h1-3H2,(H3,7,8,9).
What are the key properties of 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine?
6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine has a molecular weight of 187.22 g/mol, XLogP of -0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-1,4,5,7-tetrahydrothiopyrano[4,3-d]pyrazol-3-amine is sourced from PubChem (CID 82405467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).