3-hydroxypropanimidoyl pyridine-2-carboximidothioate

C9H11N3OS — CID 130412523

IUPAC3-hydroxypropanimidoyl pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(CCO)=N/[H])c1ccccn1
InChIInChI=1S/C9H11N3OS/c10-8(4-6-13)14-9(11)7-3-1-2-5-12-7/h1-3,5,10-11,13H,4,6H2/b10-8+,11-9-
InChIKeyCZDWWZBFKCIYCF-GOOGBFEESA-N
MW209.27 g/mol
LogP1.50
Rot. Bonds3

About 3-hydroxypropanimidoyl pyridine-2-carboximidothioate

3-hydroxypropanimidoyl pyridine-2-carboximidothioate (PubChem CID 130412523) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-hydroxypropanimidoyl pyridine-2-carboximidothioate.

Molecular Properties

Compound Name3-hydroxypropanimidoyl pyridine-2-carboximidothioate
PubChem CID130412523
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-hydroxypropanimidoyl pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(CCO)=N/[H])c1ccccn1
InChIInChI=1S/C9H11N3OS/c10-8(4-6-13)14-9(11)7-3-1-2-5-12-7/h1-3,5,10-11,13H,4,6H2/b10-8+,11-9-
InChIKeyCZDWWZBFKCIYCF-GOOGBFEESA-N
XLogP1.50
TPSA80.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropanimidoyl pyridine-2-carboximidothioate?
The IUPAC name of 3-hydroxypropanimidoyl pyridine-2-carboximidothioate (CID 130412523) is 3-hydroxypropanimidoyl pyridine-2-carboximidothioate.
What is the SMILES notation for 3-hydroxypropanimidoyl pyridine-2-carboximidothioate?
The canonical SMILES for 3-hydroxypropanimidoyl pyridine-2-carboximidothioate is [H]/N=C(\S/C(CCO)=N/[H])c1ccccn1.
What is the InChIKey of 3-hydroxypropanimidoyl pyridine-2-carboximidothioate?
The InChIKey is CZDWWZBFKCIYCF-GOOGBFEESA-N. The full InChI is InChI=1S/C9H11N3OS/c10-8(4-6-13)14-9(11)7-3-1-2-5-12-7/h1-3,5,10-11,13H,4,6H2/b10-8+,11-9-.
What are the key properties of 3-hydroxypropanimidoyl pyridine-2-carboximidothioate?
3-hydroxypropanimidoyl pyridine-2-carboximidothioate has a molecular weight of 209.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanimidoyl pyridine-2-carboximidothioate is sourced from PubChem (CID 130412523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).