3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one

C9H10N4OS — CID 5409408

IUPAC3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one
SMILESCc1nc2[nH]c(=S)n(C)c(=O)c2nc1C
InChIInChI=1S/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)13(3)9(15)12-7/h1-3H3,(H,11,12,15)
InChIKeySIUDFWSGMJDWLI-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.00
Rot. Bonds

About 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one

3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 5409408) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one
PubChem CID5409408
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one
SMILESCc1nc2[nH]c(=S)n(C)c(=O)c2nc1C
InChIInChI=1S/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)13(3)9(15)12-7/h1-3H3,(H,11,12,15)
InChIKeySIUDFWSGMJDWLI-UHFFFAOYSA-N
XLogP1.00
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one (CID 5409408) is 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one is Cc1nc2[nH]c(=S)n(C)c(=O)c2nc1C.
What is the InChIKey of 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is SIUDFWSGMJDWLI-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/h1-3H3,(H,11,12,15).
What are the key properties of 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one?
3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 222.27 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 5409408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).