1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate

C5H6N4OS — CID 135590899

IUPAC1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate
SMILESO.S=c1nc[nH]c2[nH]ncc12
InChIInChI=1S/C5H4N4S.H2O/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChIKeyQONVODDCIVRMSP-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.19
Rot. Bonds

About 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate

1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate (PubChem CID 135590899) has the molecular formula C5H6N4OS and a molecular weight of 170.20 g/mol. Its IUPAC name is 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate.

Molecular Properties

Compound Name1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate
PubChem CID135590899
Molecular FormulaC5H6N4OS
Molecular Weight170.20 g/mol
Exact Mass170.03
IUPAC Name1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate
SMILESO.S=c1nc[nH]c2[nH]ncc12
InChIInChI=1S/C5H4N4S.H2O/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChIKeyQONVODDCIVRMSP-UHFFFAOYSA-N
XLogP0.19
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.19
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 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate?
The IUPAC name of 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate (CID 135590899) is 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate.
What is the SMILES notation for 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate?
The canonical SMILES for 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate is O.S=c1nc[nH]c2[nH]ncc12.
What is the InChIKey of 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate?
The InChIKey is QONVODDCIVRMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S.H2O/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);1H2.
What are the key properties of 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate?
1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate has a molecular weight of 170.20 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione;hydrate is sourced from PubChem (CID 135590899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).