8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one

C16H24N4OS — CID 19382381

IUPAC8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCn1c(=S)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIInChI=1S/C16H24N4OS/c1-3-9-19-14-12(15(22)20(10-4-2)16(19)21)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyGCKBVPYVORUWAC-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.73
Rot. Bonds5

About 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one

8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 19382381) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
PubChem CID19382381
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCn1c(=S)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIInChI=1S/C16H24N4OS/c1-3-9-19-14-12(15(22)20(10-4-2)16(19)21)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyGCKBVPYVORUWAC-UHFFFAOYSA-N
XLogP3.73
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-cyclopentyl-3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135702819
8-cyclopentyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 10469601
8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione
CID 19699231
1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
CID 57088174
8-cyclopentyl-6-(2-hydroxyethylamino)-3-propyl-7H-purin-2-one
CID 10447826
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
2,7-dicyclopentyl-4-propyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 18382489
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one
CID 22239987

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one (CID 19382381) is 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one is CCCn1c(=S)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O.
What is the InChIKey of 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is GCKBVPYVORUWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-3-9-19-14-12(15(22)20(10-4-2)16(19)21)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one?
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 320.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 19382381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).