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

C14H14N4O2S — CID 3742723

IUPAC9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
InChIKeyJTXXGQPZZGMSMQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.14
Rot. Bonds2

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

9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione (PubChem CID 3742723) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione.

Molecular Properties

Compound Name9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
PubChem CID3742723
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
InChIKeyJTXXGQPZZGMSMQ-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 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The IUPAC name of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione (CID 3742723) is 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione.
What is the SMILES notation for 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The canonical SMILES for 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O.
What is the InChIKey of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The InChIKey is JTXXGQPZZGMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21).
What are the key properties of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-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 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione is sourced from PubChem (CID 3742723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).