1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane

C15H28N4O2S — CID 145241839

IUPAC1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane
SMILESC.CC.CCCCCn1c(=S)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H18N4O2S.C2H6.CH4/c1-4-5-6-7-16-8-9(13-11(16)19)14(2)12(18)15(3)10(8)17;1-2;/h4-7H2,1-3H3,(H,13,19);1-2H3;1H4
InChIKeyYTHDPYLXODQSML-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.95
Rot. Bonds4

About 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane

1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane (PubChem CID 145241839) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane.

Molecular Properties

Compound Name1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane
PubChem CID145241839
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Name1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane
SMILESC.CC.CCCCCn1c(=S)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H18N4O2S.C2H6.CH4/c1-4-5-6-7-16-8-9(13-11(16)19)14(2)12(18)15(3)10(8)17;1-2;/h4-7H2,1-3H3,(H,13,19);1-2H3;1H4
InChIKeyYTHDPYLXODQSML-UHFFFAOYSA-N
XLogP2.95
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane?
The IUPAC name of 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane (CID 145241839) is 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane.
What is the SMILES notation for 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane?
The canonical SMILES for 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane is C.CC.CCCCCn1c(=S)[nH]c2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane?
The InChIKey is YTHDPYLXODQSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S.C2H6.CH4/c1-4-5-6-7-16-8-9(13-11(16)19)14(2)12(18)15(3)10(8)17;1-2;/h4-7H2,1-3H3,(H,13,19);1-2H3;1H4.
What are the key properties of 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane?
1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane has a molecular weight of 328.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane is sourced from PubChem (CID 145241839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).