1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one

C9H11N5OS — CID 168686632

IUPAC1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc(=S)nc(N)[nH]2)C1
InChIInChI=1S/C9H11N5OS/c1-2-5-3-6(15)14(4-5)8-11-7(10)12-9(16)13-8/h2,5H,1,3-4H2,(H3,10,11,12,13,16)
InChIKeyHYJSCKAQCXRVNW-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.66
Rot. Bonds2

About 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one

1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one (PubChem CID 168686632) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one
PubChem CID168686632
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc(=S)nc(N)[nH]2)C1
InChIInChI=1S/C9H11N5OS/c1-2-5-3-6(15)14(4-5)8-11-7(10)12-9(16)13-8/h2,5H,1,3-4H2,(H3,10,11,12,13,16)
InChIKeyHYJSCKAQCXRVNW-UHFFFAOYSA-N
XLogP0.66
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one (CID 168686632) is 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2nc(=S)nc(N)[nH]2)C1.
What is the InChIKey of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one?
The InChIKey is HYJSCKAQCXRVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-2-5-3-6(15)14(4-5)8-11-7(10)12-9(16)13-8/h2,5H,1,3-4H2,(H3,10,11,12,13,16).
What are the key properties of 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one?
1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one has a molecular weight of 237.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).