3-methyl-2-sulfanylidene-4aH-pteridin-4-one

C7H6N4OS — CID 73198368

IUPAC3-methyl-2-sulfanylidene-4aH-pteridin-4-one
SMILESCN1C(=O)C2N=CC=NC2=NC1=S
InChIInChI=1S/C7H6N4OS/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-4H,1H3
InChIKeyCQPAQMIVKXRGAI-UHFFFAOYSA-N
MW194.22 g/mol
LogP-0.33
Rot. Bonds

About 3-methyl-2-sulfanylidene-4aH-pteridin-4-one

3-methyl-2-sulfanylidene-4aH-pteridin-4-one (PubChem CID 73198368) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-4aH-pteridin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-4aH-pteridin-4-one
PubChem CID73198368
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name3-methyl-2-sulfanylidene-4aH-pteridin-4-one
SMILESCN1C(=O)C2N=CC=NC2=NC1=S
InChIInChI=1S/C7H6N4OS/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-4H,1H3
InChIKeyCQPAQMIVKXRGAI-UHFFFAOYSA-N
XLogP-0.33
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 5-0.33
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-4a,8-dihydropteridine-4,7-dione
CID 74721748
2-imino-3-methyl-4aH-pteridin-4-one
CID 425139
3-methyl-4aH-pteridine-2,4-dione
CID 23422139
1,3-Dimethyl-2-sulfanylidenepteridin-1-ium-4,6-dione
CID 78207300
3,6,7-trimethyl-2-sulfanylidene-4aH-pteridin-4-one
CID 78389548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidene-4aH-pteridin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-4aH-pteridin-4-one (CID 73198368) is 3-methyl-2-sulfanylidene-4aH-pteridin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-4aH-pteridin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-4aH-pteridin-4-one is CN1C(=O)C2N=CC=NC2=NC1=S.
What is the InChIKey of 3-methyl-2-sulfanylidene-4aH-pteridin-4-one?
The InChIKey is CQPAQMIVKXRGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-4H,1H3.
What are the key properties of 3-methyl-2-sulfanylidene-4aH-pteridin-4-one?
3-methyl-2-sulfanylidene-4aH-pteridin-4-one has a molecular weight of 194.22 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-4aH-pteridin-4-one is sourced from PubChem (CID 73198368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).