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

C12H19ClN4OS — CID 136739556

IUPAC3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide
SMILESCSCCC(C)N(C)c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C12H19ClN4OS/c1-8(5-7-19-3)17(2)12-10(13)9(4-6-15-12)11(14)16-18/h4,6,8,18H,5,7H2,1-3H3,(H2,14,16)
InChIKeyZLYOTIJXKZMXBZ-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.41
Rot. Bonds6

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

3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide (PubChem CID 136739556) has the molecular formula C12H19ClN4OS and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide
PubChem CID136739556
Molecular FormulaC12H19ClN4OS
Molecular Weight302.83 g/mol
Exact Mass302.10
IUPAC Name3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide
SMILESCSCCC(C)N(C)c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C12H19ClN4OS/c1-8(5-7-19-3)17(2)12-10(13)9(4-6-15-12)11(14)16-18/h4,6,8,18H,5,7H2,1-3H3,(H2,14,16)
InChIKeyZLYOTIJXKZMXBZ-UHFFFAOYSA-N
XLogP2.41
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.41
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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Related Compounds

N'-hydroxy-4-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-2-carboximidamide
CID 136952000
3-fluoro-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 105382713
3-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739406
3-chloro-2-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739417
3-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-N'-hydroxypyridine-4-carboximidamide
CID 136739403
3-chloro-2-(N-ethylanilino)-N'-hydroxypyridine-4-carboximidamide
CID 136739272
3-chloro-2-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxypyridine-4-carboximidamide
CID 136739336
2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
CID 114883355
N'-hydroxy-2-[1-hydroxypropan-2-yl(methyl)amino]pyridine-3-carboximidamide
CID 104552120
(1R)-1-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3-pyridinyl]ethanol
CID 114056244
3-chloro-2-[cyclohexylmethyl(methyl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739366
3-chloro-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739374

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide (CID 136739556) is 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide is CSCCC(C)N(C)c1nccc(/C(N)=N/O)c1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide?
The InChIKey is ZLYOTIJXKZMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4OS/c1-8(5-7-19-3)17(2)12-10(13)9(4-6-15-12)11(14)16-18/h4,6,8,18H,5,7H2,1-3H3,(H2,14,16).
What are the key properties of 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide?
3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide has a molecular weight of 302.83 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]pyridine-4-carboximidamide is sourced from PubChem (CID 136739556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).