1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C13H13N5OS2 — CID 3034547

IUPAC1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCc3cccnc3)nc2n(C)c1=O
InChIInChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-4-3-5-14-6-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyQWBLDCDLJHPULD-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.02
Rot. Bonds3

About 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034547) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
PubChem CID3034547
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC Name1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCc3cccnc3)nc2n(C)c1=O
InChIInChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-4-3-5-14-6-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyQWBLDCDLJHPULD-UHFFFAOYSA-N
XLogP2.02
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,9-Tetrahydro-1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one
CID 97098
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 1432270
2-(3H-Imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-methyl-piperidin-1-yl)-ethanone
CID 587182
N,N-Diethyl-2-(3H-imidazo(4,5-b)pyridin-2-ylthio)acetamide
CID 665468
2-(2-methylprop-2-enylsulfanyl)-1H-imidazo[4,5-b]pyridine
CID 665481
1,3,6,9-Tetrahydro-1,3-dimethyl-8-((4-pyridinylmethyl)thio)-6-thioxo-2H-purin-2-one
CID 3034548
7-Ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 653556
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 654786
2-{3H-Imidazo[4,5-B]pyridin-2-ylsulfanyl}-1-(4-methylpiperidin-1-YL)ethan-1-one
CID 20887437
2-{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thio}-3H-imidazo[4,5-b]pyridine
CID 20887458
1-(2-ethylpiperidin-1-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 20908482
1,2,3,9-Tetrahydro-1,3-dimethyl-8-((3-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one
CID 97099

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 3034547) is 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCc3cccnc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The InChIKey is QWBLDCDLJHPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-4-3-5-14-6-8/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one has a molecular weight of 319.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).