N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide

C13H22N4OS — CID 112660044

IUPACN'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide
SMILESCCC(CSC)N(C)c1nccc(C)c1/C(N)=N/O
InChIInChI=1S/C13H22N4OS/c1-5-10(8-19-4)17(3)13-11(12(14)16-18)9(2)6-7-15-13/h6-7,10,18H,5,8H2,1-4H3,(H2,14,16)
InChIKeyFBWHJDSRMMDNNM-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.06
Rot. Bonds6

About N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide

N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide (PubChem CID 112660044) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide
PubChem CID112660044
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide
SMILESCCC(CSC)N(C)c1nccc(C)c1/C(N)=N/O
InChIInChI=1S/C13H22N4OS/c1-5-10(8-19-4)17(3)13-11(12(14)16-18)9(2)6-7-15-13/h6-7,10,18H,5,8H2,1-4H3,(H2,14,16)
InChIKeyFBWHJDSRMMDNNM-UHFFFAOYSA-N
XLogP2.06
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide (CID 112660044) is N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide is CCC(CSC)N(C)c1nccc(C)c1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide?
The InChIKey is FBWHJDSRMMDNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-5-10(8-19-4)17(3)13-11(12(14)16-18)9(2)6-7-15-13/h6-7,10,18H,5,8H2,1-4H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide?
N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide has a molecular weight of 282.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridine-3-carboximidamide is sourced from PubChem (CID 112660044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).