1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione

C8H7N4O2S+ — CID 78207300

IUPAC1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione
SMILESCN1C(=O)C2=NC(=O)C=NC2=[N+](C)C1=S
InChIInChI=1S/C8H7N4O2S/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3/q+1
InChIKeySVDBMMFMYWDDFF-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.16
Rot. Bonds

About 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione

1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione (PubChem CID 78207300) has the molecular formula C8H7N4O2S+ and a molecular weight of 223.24 g/mol. Its IUPAC name is 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione
PubChem CID78207300
Molecular FormulaC8H7N4O2S+
Molecular Weight223.24 g/mol
Exact Mass223.03
IUPAC Name1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione
SMILESCN1C(=O)C2=NC(=O)C=NC2=[N+](C)C1=S
InChIInChI=1S/C8H7N4O2S/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3/q+1
InChIKeySVDBMMFMYWDDFF-UHFFFAOYSA-N
XLogP-1.16
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-sulfanylidene-8aH-pteridine-4,6-dione
CID 145918483
3-methyl-2-sulfanylidene-4aH-pteridin-4-one
CID 73198368

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione?
The IUPAC name of 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione (CID 78207300) is 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione?
The canonical SMILES for 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione is CN1C(=O)C2=NC(=O)C=NC2=[N+](C)C1=S.
What is the InChIKey of 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione?
The InChIKey is SVDBMMFMYWDDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N4O2S/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione?
1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione has a molecular weight of 223.24 g/mol, XLogP of -1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione is sourced from PubChem (CID 78207300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).