N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide

C13H21N3OS — CID 107749803

IUPACN'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide
SMILESCc1cc(SCCC(C)C)c(/C(N)=N/O)c(C)n1
InChIInChI=1S/C13H21N3OS/c1-8(2)5-6-18-11-7-9(3)15-10(4)12(11)13(14)16-17/h7-8,17H,5-6H2,1-4H3,(H2,14,16)
InChIKeyPHJXJIPNZRKNEQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.93
Rot. Bonds5

About N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide

N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide (PubChem CID 107749803) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide
PubChem CID107749803
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide
SMILESCc1cc(SCCC(C)C)c(/C(N)=N/O)c(C)n1
InChIInChI=1S/C13H21N3OS/c1-8(2)5-6-18-11-7-9(3)15-10(4)12(11)13(14)16-17/h7-8,17H,5-6H2,1-4H3,(H2,14,16)
InChIKeyPHJXJIPNZRKNEQ-UHFFFAOYSA-N
XLogP2.93
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide (CID 107749803) is N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide is Cc1cc(SCCC(C)C)c(/C(N)=N/O)c(C)n1.
What is the InChIKey of N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide?
The InChIKey is PHJXJIPNZRKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-8(2)5-6-18-11-7-9(3)15-10(4)12(11)13(14)16-17/h7-8,17H,5-6H2,1-4H3,(H2,14,16).
What are the key properties of N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide?
N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide has a molecular weight of 267.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,6-dimethyl-4-(3-methylbutylsulfanyl)pyridine-3-carboximidamide is sourced from PubChem (CID 107749803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).