1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione

C6H6N4S2 — CID 135455255

IUPAC1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione
SMILESCn1ncc2c(=S)[nH]c(=S)[nH]c21
InChIInChI=1S/C6H6N4S2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKeyNJOOPHFHEJKSTP-UHFFFAOYSA-N
MW198.28 g/mol
LogP1.69
Rot. Bonds

About 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione

1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione (PubChem CID 135455255) has the molecular formula C6H6N4S2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione.

Molecular Properties

Compound Name1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione
PubChem CID135455255
Molecular FormulaC6H6N4S2
Molecular Weight198.28 g/mol
Exact Mass198.00
IUPAC Name1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione
SMILESCn1ncc2c(=S)[nH]c(=S)[nH]c21
InChIInChI=1S/C6H6N4S2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKeyNJOOPHFHEJKSTP-UHFFFAOYSA-N
XLogP1.69
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 51.69
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 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione?
The IUPAC name of 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione (CID 135455255) is 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione.
What is the SMILES notation for 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione?
The canonical SMILES for 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione is Cn1ncc2c(=S)[nH]c(=S)[nH]c21.
What is the InChIKey of 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione?
The InChIKey is NJOOPHFHEJKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12).
What are the key properties of 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione?
1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione has a molecular weight of 198.28 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dithione is sourced from PubChem (CID 135455255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).