2-sulfanylidene-1H-pteridin-4-one

C6H4N4OS — CID 919948

IUPAC2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nccnc12
InChIInChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
InChIKeyVSPCYUNOZPCHLL-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.38
Rot. Bonds

About 2-sulfanylidene-1H-pteridin-4-one

2-sulfanylidene-1H-pteridin-4-one (PubChem CID 919948) has the molecular formula C6H4N4OS and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1H-pteridin-4-one
PubChem CID919948
Molecular FormulaC6H4N4OS
Molecular Weight180.19 g/mol
Exact Mass180.01
IUPAC Name2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nccnc12
InChIInChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
InChIKeyVSPCYUNOZPCHLL-UHFFFAOYSA-N
XLogP0.38
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-1H-pteridin-4-one 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 2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 2-sulfanylidene-1H-pteridin-4-one (CID 919948) is 2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 2-sulfanylidene-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2nccnc12.
What is the InChIKey of 2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is VSPCYUNOZPCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12).
What are the key properties of 2-sulfanylidene-1H-pteridin-4-one?
2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 180.19 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 919948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).