2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile

C10H8N4OS — CID 3798347

IUPAC2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)CSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N4OS/c11-5-8(6-12)9(13)7-16-10-3-1-2-4-14(10)15/h1-4H,7,13H2
InChIKeyKHNRLORHNBTWFU-UHFFFAOYSA-N
MW232.27 g/mol
LogP0.67
Rot. Bonds3

About 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile

2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile (PubChem CID 3798347) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile
PubChem CID3798347
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC Name2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)CSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N4OS/c11-5-8(6-12)9(13)7-16-10-3-1-2-4-14(10)15/h1-4H,7,13H2
InChIKeyKHNRLORHNBTWFU-UHFFFAOYSA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile?
The IUPAC name of 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile (CID 3798347) is 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile?
The canonical SMILES for 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile is N#CC(C#N)=C(N)CSc1cccc[n+]1[O-].
What is the InChIKey of 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile?
The InChIKey is KHNRLORHNBTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c11-5-8(6-12)9(13)7-16-10-3-1-2-4-14(10)15/h1-4H,7,13H2.
What are the key properties of 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile?
2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile has a molecular weight of 232.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethylidene]propanedinitrile is sourced from PubChem (CID 3798347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).