N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide

C13H13N3OS — CID 174378209

IUPACN-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide
SMILES[H]/N=C/N(O)c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C13H13N3OS/c14-10-16(17)12-6-7-13(15-8-12)18-9-11-4-2-1-3-5-11/h1-8,10,14,17H,9H2/b14-10+
InChIKeySPOVYIFZDGZBBL-GXDHUFHOSA-N
MW259.33 g/mol
LogP3.18
Rot. Bonds5

About N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide

N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide (PubChem CID 174378209) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide
PubChem CID174378209
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide
SMILES[H]/N=C/N(O)c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C13H13N3OS/c14-10-16(17)12-6-7-13(15-8-12)18-9-11-4-2-1-3-5-11/h1-8,10,14,17H,9H2/b14-10+
InChIKeySPOVYIFZDGZBBL-GXDHUFHOSA-N
XLogP3.18
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.18
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-benzylsulfanyl-3-pyridinyl)ethanol
CID 102546728
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
1-(6-benzylsulfanyl-3-pyridinyl)propan-2-amine
CID 80651207
2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile
CID 142548359
2-benzylsulfanyl-5-(3-propan-2-ylphenyl)pyridine
CID 59192525
(1S)-1-(6-benzylsulfanyl-3-pyridinyl)propan-1-amine
CID 124502892
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537
N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80640209
N-[(6-benzylsulfanyl-3-pyridinyl)carbamoyl]-2,6-dichlorobenzamide
CID 12912870
4-benzylsulfanyl-1-methylimidazole
CID 19810957
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
CID 167555287
2-benzylsulfanyl-5-methylpyridin-4-amine
CID 83269253

Frequently Asked Questions

What is the IUPAC name of N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide?
The IUPAC name of N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide (CID 174378209) is N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide.
What is the SMILES notation for N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide?
The canonical SMILES for N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide is [H]/N=C/N(O)c1ccc(SCc2ccccc2)nc1.
What is the InChIKey of N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide?
The InChIKey is SPOVYIFZDGZBBL-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-10-16(17)12-6-7-13(15-8-12)18-9-11-4-2-1-3-5-11/h1-8,10,14,17H,9H2/b14-10+.
What are the key properties of N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide?
N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide has a molecular weight of 259.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide is sourced from PubChem (CID 174378209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).