7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one

C12H10N4OS — CID 15138714

IUPAC7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one
SMILESCc1cc2nc3[nH]c(=S)[nH]c(=O)c3nc2cc1C
InChIInChI=1S/C12H10N4OS/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
InChIKeyWZFSXNUSIJLYRA-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.15
Rot. Bonds

About 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one

7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one (PubChem CID 15138714) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one.

Molecular Properties

Compound Name7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one
PubChem CID15138714
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one
SMILESCc1cc2nc3[nH]c(=S)[nH]c(=O)c3nc2cc1C
InChIInChI=1S/C12H10N4OS/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
InChIKeyWZFSXNUSIJLYRA-UHFFFAOYSA-N
XLogP2.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
The IUPAC name of 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one (CID 15138714) is 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one.
What is the SMILES notation for 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
The canonical SMILES for 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one is Cc1cc2nc3[nH]c(=S)[nH]c(=O)c3nc2cc1C.
What is the InChIKey of 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
The InChIKey is WZFSXNUSIJLYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one has a molecular weight of 258.31 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one is sourced from PubChem (CID 15138714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).