8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione

C14H14N4O2S — CID 747947

IUPAC8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione
SMILESCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N4O2S/c1-17-10-11(18(2)13(20)16-12(10)19)15-14(17)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKeyQHTLERFLGQXGHQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.25
Rot. Bonds3

About 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione

8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione (PubChem CID 747947) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione
PubChem CID747947
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione
SMILESCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N4O2S/c1-17-10-11(18(2)13(20)16-12(10)19)15-14(17)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKeyQHTLERFLGQXGHQ-UHFFFAOYSA-N
XLogP1.25
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Fenethylline
CID 19527
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione (CID 747947) is 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione is Cn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione?
The InChIKey is QHTLERFLGQXGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-17-10-11(18(2)13(20)16-12(10)19)15-14(17)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20).
What are the key properties of 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione?
8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 747947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).