1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one

C11H16N4OS — CID 138319547

IUPAC1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCCn1c(=O)n(C)c(=S)c2[nH]cnc21
InChIInChI=1S/C11H16N4OS/c1-3-4-5-6-15-9-8(12-7-13-9)10(17)14(2)11(15)16/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyVKGLYLXIGSHXNN-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.98
Rot. Bonds4

About 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one

1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 138319547) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
PubChem CID138319547
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCCn1c(=O)n(C)c(=S)c2[nH]cnc21
InChIInChI=1S/C11H16N4OS/c1-3-4-5-6-15-9-8(12-7-13-9)10(17)14(2)11(15)16/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyVKGLYLXIGSHXNN-UHFFFAOYSA-N
XLogP1.98
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate
CID 145453281
1,3-dibutyl-7H-purine-2,6-dithione
CID 88786372
1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione
CID 59286731
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135984706
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
1,3-dimethyl-7H-purine-2,6-dithione
CID 5376024
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
CID 67585182
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one (CID 138319547) is 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one is CCCCCn1c(=O)n(C)c(=S)c2[nH]cnc21.
What is the InChIKey of 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is VKGLYLXIGSHXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-3-4-5-6-15-9-8(12-7-13-9)10(17)14(2)11(15)16/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one?
1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 138319547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).