3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione

C13H12N4S2 — CID 135489876

IUPAC3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCSc1nc(=S)[nH]c2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C13H12N4S2/c1-8-10-11(14-13(18)15-12(10)19-2)17(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,18)
InChIKeyPRTWOCDVTSDRHR-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.51
Rot. Bonds2

About 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione

3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione (PubChem CID 135489876) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione
PubChem CID135489876
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCSc1nc(=S)[nH]c2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C13H12N4S2/c1-8-10-11(14-13(18)15-12(10)19-2)17(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,18)
InChIKeyPRTWOCDVTSDRHR-UHFFFAOYSA-N
XLogP3.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione?
The IUPAC name of 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione (CID 135489876) is 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione.
What is the SMILES notation for 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione?
The canonical SMILES for 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione is CSc1nc(=S)[nH]c2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione?
The InChIKey is PRTWOCDVTSDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-8-10-11(14-13(18)15-12(10)19-2)17(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,15,18).
What are the key properties of 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione?
3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione has a molecular weight of 288.40 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanyl-1-phenyl-7H-pyrazolo[5,4-d]pyrimidine-6-thione is sourced from PubChem (CID 135489876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).