1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione

C8H8N4O2S — CID 822211

IUPAC1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione
SMILESCn1c(=O)c2[nH]c(=O)cnc2n(C)c1=S
InChIInChI=1S/C8H8N4O2S/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)
InChIKeyWULVWVCDFTYVOT-UHFFFAOYSA-N
MW224.25 g/mol
LogP-0.31
Rot. Bonds

About 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione

1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione (PubChem CID 822211) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione
PubChem CID822211
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione
SMILESCn1c(=O)c2[nH]c(=O)cnc2n(C)c1=S
InChIInChI=1S/C8H8N4O2S/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)
InChIKeyWULVWVCDFTYVOT-UHFFFAOYSA-N
XLogP-0.31
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-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-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione?
The IUPAC name of 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione (CID 822211) is 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione?
The canonical SMILES for 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione is Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=S.
What is the InChIKey of 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione?
The InChIKey is WULVWVCDFTYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13).
What are the key properties of 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione?
1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione has a molecular weight of 224.25 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-sulfanylidene-5H-pteridine-4,6-dione is sourced from PubChem (CID 822211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).