N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide

C13H18N4O2S — CID 77108928

IUPACN'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C13H18N4O2S/c1-20-13(12(14)16-19)4-8-17(9-5-13)11(18)10-2-6-15-7-3-10/h2-3,6-7,19H,4-5,8-9H2,1H3,(H2,14,16)
InChIKeyITUMOLJMMPMJRR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.17
Rot. Bonds3

About N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide

N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide (PubChem CID 77108928) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide
PubChem CID77108928
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C13H18N4O2S/c1-20-13(12(14)16-19)4-8-17(9-5-13)11(18)10-2-6-15-7-3-10/h2-3,6-7,19H,4-5,8-9H2,1H3,(H2,14,16)
InChIKeyITUMOLJMMPMJRR-UHFFFAOYSA-N
XLogP1.17
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.17
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

1-(furan-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108781
N'-hydroxy-4-methylsulfanyl-1-(pyrazine-2-carbonyl)piperidine-4-carboximidamide
CID 77108813
1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 107525432
1-(2-chlorofuran-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 106689355
1-(5-ethylfuran-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 79086148
1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 103405034
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
N'-hydroxy-4-methylsulfanyl-1-(piperidine-1-carbonyl)piperidine-4-carboximidamide
CID 79155123
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
CID 79153764
N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108950
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide
CID 77108995
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide (CID 77108928) is N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide?
The InChIKey is ITUMOLJMMPMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-20-13(12(14)16-19)4-8-17(9-5-13)11(18)10-2-6-15-7-3-10/h2-3,6-7,19H,4-5,8-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide has a molecular weight of 294.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide is sourced from PubChem (CID 77108928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).