3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione

C9H12N4O2S — CID 24869251

IUPAC3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
SMILESCC(C)N1C(=S)N=C2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H12N4O2S/c1-4(2)13-5-6(10-9(13)16)12(3)8(15)11-7(5)14/h4-5H,1-3H3,(H,11,14,15)
InChIKeyGPPWUFQLDWDLNF-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.06
Rot. Bonds1

About 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione

3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione (PubChem CID 24869251) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
PubChem CID24869251
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
SMILESCC(C)N1C(=S)N=C2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H12N4O2S/c1-4(2)13-5-6(10-9(13)16)12(3)8(15)11-7(5)14/h4-5H,1-3H3,(H,11,14,15)
InChIKeyGPPWUFQLDWDLNF-UHFFFAOYSA-N
XLogP-0.06
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
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 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione?
The IUPAC name of 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione (CID 24869251) is 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione?
The canonical SMILES for 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione is CC(C)N1C(=S)N=C2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione?
The InChIKey is GPPWUFQLDWDLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-4(2)13-5-6(10-9(13)16)12(3)8(15)11-7(5)14/h4-5H,1-3H3,(H,11,14,15).
What are the key properties of 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione?
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione has a molecular weight of 240.29 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione is sourced from PubChem (CID 24869251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).