6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one

C8H8N4OS — CID 5355833

IUPAC6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one
SMILESCc1nc2[nH]c(=S)[nH]c(=O)c2nc1C
InChIInChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)
InChIKeyFMPVXDGAZOSEMT-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.99
Rot. Bonds

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

6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 5355833) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one
PubChem CID5355833
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one
SMILESCc1nc2[nH]c(=S)[nH]c(=O)c2nc1C
InChIInChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)
InChIKeyFMPVXDGAZOSEMT-UHFFFAOYSA-N
XLogP0.99
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.99
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 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one (CID 5355833) is 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one is Cc1nc2[nH]c(=S)[nH]c(=O)c2nc1C.
What is the InChIKey of 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is FMPVXDGAZOSEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14).
What are the key properties of 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one?
6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 208.25 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 5355833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).