7-sulfanylidene-5,8-dihydropteridin-6-one

C6H4N4OS — CID 171384433

IUPAC7-sulfanylidene-5,8-dihydropteridin-6-one
SMILESO=c1[nH]c2cncnc2[nH]c1=S
InChIInChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)
InChIKeyREWHYBTWZVBIKP-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.38
Rot. Bonds

About 7-sulfanylidene-5,8-dihydropteridin-6-one

7-sulfanylidene-5,8-dihydropteridin-6-one (PubChem CID 171384433) has the molecular formula C6H4N4OS and a molecular weight of 180.19 g/mol. Its IUPAC name is 7-sulfanylidene-5,8-dihydropteridin-6-one.

Molecular Properties

Compound Name7-sulfanylidene-5,8-dihydropteridin-6-one
PubChem CID171384433
Molecular FormulaC6H4N4OS
Molecular Weight180.19 g/mol
Exact Mass180.01
IUPAC Name7-sulfanylidene-5,8-dihydropteridin-6-one
SMILESO=c1[nH]c2cncnc2[nH]c1=S
InChIInChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)
InChIKeyREWHYBTWZVBIKP-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-sulfanylidene-5,8-dihydropteridin-6-one?
The IUPAC name of 7-sulfanylidene-5,8-dihydropteridin-6-one (CID 171384433) is 7-sulfanylidene-5,8-dihydropteridin-6-one.
What is the SMILES notation for 7-sulfanylidene-5,8-dihydropteridin-6-one?
The canonical SMILES for 7-sulfanylidene-5,8-dihydropteridin-6-one is O=c1[nH]c2cncnc2[nH]c1=S.
What is the InChIKey of 7-sulfanylidene-5,8-dihydropteridin-6-one?
The InChIKey is REWHYBTWZVBIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12).
What are the key properties of 7-sulfanylidene-5,8-dihydropteridin-6-one?
7-sulfanylidene-5,8-dihydropteridin-6-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 7-sulfanylidene-5,8-dihydropteridin-6-one is sourced from PubChem (CID 171384433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).