3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one

C9H10N4OS — CID 78389548

IUPAC3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one
SMILESCC1=NC2=NC(=S)N(C)C(=O)C2N=C1C
InChIInChI=1S/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)13(3)9(15)12-7/h6H,1-3H3
InChIKeyCMSYIKVAPFHDBG-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.45
Rot. Bonds

About 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one

3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one (PubChem CID 78389548) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one.

Molecular Properties

Compound Name3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one
PubChem CID78389548
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one
SMILESCC1=NC2=NC(=S)N(C)C(=O)C2N=C1C
InChIInChI=1S/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)13(3)9(15)12-7/h6H,1-3H3
InChIKeyCMSYIKVAPFHDBG-UHFFFAOYSA-N
XLogP0.45
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-sulfanylidene-4aH-pteridin-4-one
CID 73198368
1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
CID 78175832

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one?
The IUPAC name of 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one (CID 78389548) is 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one.
What is the SMILES notation for 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one?
The canonical SMILES for 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one is CC1=NC2=NC(=S)N(C)C(=O)C2N=C1C.
What is the InChIKey of 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one?
The InChIKey is CMSYIKVAPFHDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)13(3)9(15)12-7/h6H,1-3H3.
What are the key properties of 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one?
3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one has a molecular weight of 222.27 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one is sourced from PubChem (CID 78389548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).