5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H10N4OS — CID 135412362

IUPAC5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIInChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-11(17)9-6-13-15-10(9)14-12(16)18/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyVAAGMFPQHFOGJP-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.08
Rot. Bonds1

About 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135412362) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135412362
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIInChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-11(17)9-6-13-15-10(9)14-12(16)18/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyVAAGMFPQHFOGJP-UHFFFAOYSA-N
XLogP2.08
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135412362) is 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VAAGMFPQHFOGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-11(17)9-6-13-15-10(9)14-12(16)18/h2-6H,1H3,(H2,13,14,15,18).
What are the key properties of 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 258.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135412362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).