6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione

C5H3FN4S — CID 136593381

IUPAC6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione
SMILESFc1nc(=S)c2cn[nH]c2[nH]1
InChIInChI=1S/C5H3FN4S/c6-5-8-3-2(1-7-10-3)4(11)9-5/h1H,(H2,7,8,9,10,11)
InChIKeyQEFDDVLNJAJUGQ-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.15
Rot. Bonds

About 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione

6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 136593381) has the molecular formula C5H3FN4S and a molecular weight of 170.17 g/mol. Its IUPAC name is 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID136593381
Molecular FormulaC5H3FN4S
Molecular Weight170.17 g/mol
Exact Mass170.01
IUPAC Name6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione
SMILESFc1nc(=S)c2cn[nH]c2[nH]1
InChIInChI=1S/C5H3FN4S/c6-5-8-3-2(1-7-10-3)4(11)9-5/h1H,(H2,7,8,9,10,11)
InChIKeyQEFDDVLNJAJUGQ-UHFFFAOYSA-N
XLogP1.15
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
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 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione (CID 136593381) is 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione is Fc1nc(=S)c2cn[nH]c2[nH]1.
What is the InChIKey of 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is QEFDDVLNJAJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3FN4S/c6-5-8-3-2(1-7-10-3)4(11)9-5/h1H,(H2,7,8,9,10,11).
What are the key properties of 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione?
6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 170.17 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 136593381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).