N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide

C13H13N3OS — CID 618080

IUPACN'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESNC(=NO)c1cccc(CSc2ccccn2)c1
InChIInChI=1S/C13H13N3OS/c14-13(16-17)11-5-3-4-10(8-11)9-18-12-6-1-2-7-15-12/h1-8,17H,9H2,(H2,14,16)
InChIKeyGSFBPBJMVBTWDN-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.47
Rot. Bonds4

About N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide

N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 618080) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID618080
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESNC(=NO)c1cccc(CSc2ccccn2)c1
InChIInChI=1S/C13H13N3OS/c14-13(16-17)11-5-3-4-10(8-11)9-18-12-6-1-2-7-15-12/h1-8,17H,9H2,(H2,14,16)
InChIKeyGSFBPBJMVBTWDN-UHFFFAOYSA-N
XLogP2.47
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide 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 N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide (CID 618080) is N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide is NC(=NO)c1cccc(CSc2ccccn2)c1.
What is the InChIKey of N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is GSFBPBJMVBTWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-13(16-17)11-5-3-4-10(8-11)9-18-12-6-1-2-7-15-12/h1-8,17H,9H2,(H2,14,16).
What are the key properties of N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide?
N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 259.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 618080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).