1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C14H21N5OS2 — CID 3034549

IUPAC1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCN3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C14H21N5OS2/c1-17-11-10(12(21)18(2)14(17)20)15-13(16-11)22-9-8-19-6-4-3-5-7-19/h3-9H2,1-2H3,(H,15,16)
InChIKeyKRNRCKVBLPHZPG-UHFFFAOYSA-N
MW339.49 g/mol
LogP1.91
Rot. Bonds4

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

1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034549) has the molecular formula C14H21N5OS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
PubChem CID3034549
Molecular FormulaC14H21N5OS2
Molecular Weight339.49 g/mol
Exact Mass339.12
IUPAC Name1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCN3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C14H21N5OS2/c1-17-11-10(12(21)18(2)14(17)20)15-13(16-11)22-9-8-19-6-4-3-5-7-19/h3-9H2,1-2H3,(H,15,16)
InChIKeyKRNRCKVBLPHZPG-UHFFFAOYSA-N
XLogP1.91
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 3034549) is 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCCN3CCCCC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The InChIKey is KRNRCKVBLPHZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS2/c1-17-11-10(12(21)18(2)14(17)20)15-13(16-11)22-9-8-19-6-4-3-5-7-19/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one has a molecular weight of 339.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).