8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

C14H21N5OS2 — CID 3289174

IUPAC8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1
InChIInChI=1S/C14H21N5OS2/c1-4-19-7-5-6-9(8-19)22-13-15-10-11(16-13)17(2)14(20)18(3)12(10)21/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyAPLDNAXBEDLBDA-UHFFFAOYSA-N
MW339.49 g/mol
LogP1.91
Rot. Bonds3

About 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3289174) has the molecular formula C14H21N5OS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3289174
Molecular FormulaC14H21N5OS2
Molecular Weight339.49 g/mol
Exact Mass339.12
IUPAC Name8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1
InChIInChI=1S/C14H21N5OS2/c1-4-19-7-5-6-9(8-19)22-13-15-10-11(16-13)17(2)14(20)18(3)12(10)21/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyAPLDNAXBEDLBDA-UHFFFAOYSA-N
XLogP1.91
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
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 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3289174) is 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is CCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1.
What is the InChIKey of 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is APLDNAXBEDLBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS2/c1-4-19-7-5-6-9(8-19)22-13-15-10-11(16-13)17(2)14(20)18(3)12(10)21/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 339.49 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethylpiperidin-3-yl)sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3289174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).