5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H10N4OS — CID 135527717

IUPAC5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)c1
InChIInChI=1S/C12H10N4OS/c1-7-3-2-4-8(5-7)16-11(17)9-6-13-15-10(9)14-12(16)18/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyKWTRLPHKTOIJQW-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.08
Rot. Bonds1

About 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one

5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135527717) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135527717
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)c1
InChIInChI=1S/C12H10N4OS/c1-7-3-2-4-8(5-7)16-11(17)9-6-13-15-10(9)14-12(16)18/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyKWTRLPHKTOIJQW-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'}

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Related Compounds

5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135437379
5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135468411
5-(3-methylphenyl)-1-(4-methylphenyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 135488823
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90451265
8-methoxy-3-(3-methylphenyl)-1H-quinazoline-2,4-dione
CID 117261941
2-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 135531721
8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one
CID 134914738
1-(4-fluorophenyl)-6-methyl-5-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 3242334
5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 83005907
11-(4-methoxyphenyl)-5-(3-methylphenyl)-13-phenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 10577547
3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15133897

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135527717) is 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)c1.
What is the InChIKey of 5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KWTRLPHKTOIJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-7-3-2-4-8(5-7)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-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one?
5-(3-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-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135527717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).