1,3-diethyl-2-sulfanylidenepurine-6,8-dione

C9H10N4O2S — CID 71060262

IUPAC1,3-diethyl-2-sulfanylidenepurine-6,8-dione
SMILESCCn1c(=O)c2c(n(CC)c1=S)=NC(=O)N=2
InChIInChI=1S/C9H10N4O2S/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3
InChIKeyQVOIKJPMVFTHDZ-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.21
Rot. Bonds2

About 1,3-diethyl-2-sulfanylidenepurine-6,8-dione

1,3-diethyl-2-sulfanylidenepurine-6,8-dione (PubChem CID 71060262) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1,3-diethyl-2-sulfanylidenepurine-6,8-dione.

Molecular Properties

Compound Name1,3-diethyl-2-sulfanylidenepurine-6,8-dione
PubChem CID71060262
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1,3-diethyl-2-sulfanylidenepurine-6,8-dione
SMILESCCn1c(=O)c2c(n(CC)c1=S)=NC(=O)N=2
InChIInChI=1S/C9H10N4O2S/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3
InChIKeyQVOIKJPMVFTHDZ-UHFFFAOYSA-N
XLogP-0.21
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-diethyl-2-sulfanylidenepurine-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-sulfanylidenepurine-6,8-dione?
The IUPAC name of 1,3-diethyl-2-sulfanylidenepurine-6,8-dione (CID 71060262) is 1,3-diethyl-2-sulfanylidenepurine-6,8-dione.
What is the SMILES notation for 1,3-diethyl-2-sulfanylidenepurine-6,8-dione?
The canonical SMILES for 1,3-diethyl-2-sulfanylidenepurine-6,8-dione is CCn1c(=O)c2c(n(CC)c1=S)=NC(=O)N=2.
What is the InChIKey of 1,3-diethyl-2-sulfanylidenepurine-6,8-dione?
The InChIKey is QVOIKJPMVFTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-2-sulfanylidenepurine-6,8-dione?
1,3-diethyl-2-sulfanylidenepurine-6,8-dione has a molecular weight of 238.27 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-sulfanylidenepurine-6,8-dione is sourced from PubChem (CID 71060262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).