5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

C13H12N4OS — CID 135468411

IUPAC5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(C)c1-n1c(=S)[nH]c2[nH]ncc2c1=O
InChIInChI=1S/C13H12N4OS/c1-7-4-3-5-8(2)10(7)17-12(18)9-6-14-16-11(9)15-13(17)19/h3-6H,1-2H3,(H2,14,15,16,19)
InChIKeyGDJGMZFECJUMJH-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.39
Rot. Bonds1

About 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135468411) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135468411
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(C)c1-n1c(=S)[nH]c2[nH]ncc2c1=O
InChIInChI=1S/C13H12N4OS/c1-7-4-3-5-8(2)10(7)17-12(18)9-6-14-16-11(9)15-13(17)19/h3-6H,1-2H3,(H2,14,15,16,19)
InChIKeyGDJGMZFECJUMJH-UHFFFAOYSA-N
XLogP2.39
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.39
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 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135468411) is 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(C)c1-n1c(=S)[nH]c2[nH]ncc2c1=O.
What is the InChIKey of 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GDJGMZFECJUMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-7-4-3-5-8(2)10(7)17-12(18)9-6-14-16-11(9)15-13(17)19/h3-6H,1-2H3,(H2,14,15,16,19).
What are the key properties of 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 272.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135468411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).