2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one

C8H8N4OS — CID 91726791

IUPAC2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one
SMILESO=C1CNC(=S)Nc2cccnc2N1
InChIInChI=1S/C8H8N4OS/c13-6-4-10-8(14)11-5-2-1-3-9-7(5)12-6/h1-3H,4H2,(H,9,12,13)(H2,10,11,14)
InChIKeyCIGJHHXZLZOLMN-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.32
Rot. Bonds

About 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one

2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one (PubChem CID 91726791) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one.

Molecular Properties

Compound Name2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one
PubChem CID91726791
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one
SMILESO=C1CNC(=S)Nc2cccnc2N1
InChIInChI=1S/C8H8N4OS/c13-6-4-10-8(14)11-5-2-1-3-9-7(5)12-6/h1-3H,4H2,(H,9,12,13)(H2,10,11,14)
InChIKeyCIGJHHXZLZOLMN-UHFFFAOYSA-N
XLogP0.32
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1H,2H,3H,4H-pyrido(2,3-b)pyrazin-2-one
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2-Acetamido-5-aminopyridine
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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one?
The IUPAC name of 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one (CID 91726791) is 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one.
What is the SMILES notation for 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one?
The canonical SMILES for 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one is O=C1CNC(=S)Nc2cccnc2N1.
What is the InChIKey of 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one?
The InChIKey is CIGJHHXZLZOLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c13-6-4-10-8(14)11-5-2-1-3-9-7(5)12-6/h1-3H,4H2,(H,9,12,13)(H2,10,11,14).
What are the key properties of 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one?
2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one has a molecular weight of 208.25 g/mol, XLogP of 0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3,4,6-tetrahydropyrido[3,2-d][1,3,6]triazocin-5-one is sourced from PubChem (CID 91726791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).