1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

C14H14N4O2S — CID 3708081

IUPAC1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1[nH]c(=S)n2C
InChIInChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
InChIKeyXKJGXAHYTWXZMP-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.14
Rot. Bonds2

About 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 3708081) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID3708081
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1[nH]c(=S)n2C
InChIInChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
InChIKeyXKJGXAHYTWXZMP-UHFFFAOYSA-N
XLogP1.14
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (CID 3708081) is 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1[nH]c(=S)n2C.
What is the InChIKey of 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is XKJGXAHYTWXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21).
What are the key properties of 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 3708081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).