1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione

C9H12N4O2S — CID 75118019

IUPAC1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione
SMILESCCN1C(=O)C2C(=NC(=S)N2C)N(C)C1=O
InChIInChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h5H,4H2,1-3H3
InChIKeyONBSRKRIMDYSBW-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.10
Rot. Bonds1

About 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione

1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione (PubChem CID 75118019) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione
PubChem CID75118019
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione
SMILESCCN1C(=O)C2C(=NC(=S)N2C)N(C)C1=O
InChIInChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h5H,4H2,1-3H3
InChIKeyONBSRKRIMDYSBW-UHFFFAOYSA-N
XLogP-0.10
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione (CID 75118019) is 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione is CCN1C(=O)C2C(=NC(=S)N2C)N(C)C1=O.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione?
The InChIKey is ONBSRKRIMDYSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h5H,4H2,1-3H3.
What are the key properties of 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione?
1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione has a molecular weight of 240.29 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione is sourced from PubChem (CID 75118019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).