4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide

C12H18N4O3S — CID 136733801

IUPAC4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1cc(CN2CCCS(=O)(=O)CC2)ccn1
InChIInChI=1S/C12H18N4O3S/c13-12(15-17)11-8-10(2-3-14-11)9-16-4-1-6-20(18,19)7-5-16/h2-3,8,17H,1,4-7,9H2,(H2,13,15)
InChIKeyNUTAXSNKVQKXRJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.20
Rot. Bonds3

About 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide

4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136733801) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
PubChem CID136733801
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1cc(CN2CCCS(=O)(=O)CC2)ccn1
InChIInChI=1S/C12H18N4O3S/c13-12(15-17)11-8-10(2-3-14-11)9-16-4-1-6-20(18,19)7-5-16/h2-3,8,17H,1,4-7,9H2,(H2,13,15)
InChIKeyNUTAXSNKVQKXRJ-UHFFFAOYSA-N
XLogP-0.20
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboxylic acid
CID 63883208
N'-hydroxy-4-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyridine-2-carboximidamide
CID 136868751
N'-hydroxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboximidamide
CID 136868244
N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]pyridine-2-carboximidamide
CID 136960068
4-(azocan-1-ylmethyl)pyridine-2-carboximidamide
CID 63880856
4-[(2,4-dimethylpiperazin-1-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136726415
N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide
CID 136941768
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
CID 63884770
4-[(furan-3-ylmethylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136960720
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
CID 102883561
N'-hydroxy-4-[[(1-methylsulfanylcyclohexyl)methylamino]methyl]pyridine-2-carboximidamide
CID 136762569

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide (CID 136733801) is 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide is N/C(=N/O)c1cc(CN2CCCS(=O)(=O)CC2)ccn1.
What is the InChIKey of 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is NUTAXSNKVQKXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c13-12(15-17)11-8-10(2-3-14-11)9-16-4-1-6-20(18,19)7-5-16/h2-3,8,17H,1,4-7,9H2,(H2,13,15).
What are the key properties of 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide?
4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 298.37 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136733801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).