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

C6H5ClN4S — CID 135431254

IUPAC6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCn1ncc2c(=S)nc(Cl)[nH]c21
InChIInChI=1S/C6H5ClN4S/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)
InChIKeyPIXRKNWHTYENHP-UHFFFAOYSA-N
MW200.65 g/mol
LogP1.68
Rot. Bonds

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

6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 135431254) has the molecular formula C6H5ClN4S and a molecular weight of 200.65 g/mol. Its IUPAC name is 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID135431254
Molecular FormulaC6H5ClN4S
Molecular Weight200.65 g/mol
Exact Mass199.99
IUPAC Name6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCn1ncc2c(=S)nc(Cl)[nH]c21
InChIInChI=1S/C6H5ClN4S/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)
InChIKeyPIXRKNWHTYENHP-UHFFFAOYSA-N
XLogP1.68
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 135431254) is 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cn1ncc2c(=S)nc(Cl)[nH]c21.
What is the InChIKey of 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is PIXRKNWHTYENHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4S/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12).
What are the key properties of 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 200.65 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 135431254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).