1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

C13H17BrN4O2S — CID 107525432

IUPAC1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(/C(N)=N/O)CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C13H17BrN4O2S/c1-21-13(12(15)17-20)4-7-18(8-5-13)11(19)10-9(14)3-2-6-16-10/h2-3,6,20H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyKPTQXULKBVJMJN-UHFFFAOYSA-N
MW373.28 g/mol
LogP1.93
Rot. Bonds3

About 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 107525432) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID107525432
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(/C(N)=N/O)CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C13H17BrN4O2S/c1-21-13(12(15)17-20)4-7-18(8-5-13)11(19)10-9(14)3-2-6-16-10/h2-3,6,20H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyKPTQXULKBVJMJN-UHFFFAOYSA-N
XLogP1.93
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.93
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 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (CID 107525432) is 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(/C(N)=N/O)CCN(C(=O)c2ncccc2Br)CC1.
What is the InChIKey of 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is KPTQXULKBVJMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-21-13(12(15)17-20)4-7-18(8-5-13)11(19)10-9(14)3-2-6-16-10/h2-3,6,20H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 373.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 107525432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).