1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

C13H25N3O2S — CID 77108952

IUPAC1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCCCCCC(=O)N1CCC(SC)(C(N)=NO)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-4-5-6-11(17)16-9-7-13(19-2,8-10-16)12(14)15-18/h18H,3-10H2,1-2H3,(H2,14,15)
InChIKeyOZIAWWPVYHUGSO-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.04
Rot. Bonds6

About 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108952) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108952
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCCCCCC(=O)N1CCC(SC)(C(N)=NO)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-4-5-6-11(17)16-9-7-13(19-2,8-10-16)12(14)15-18/h18H,3-10H2,1-2H3,(H2,14,15)
InChIKeyOZIAWWPVYHUGSO-UHFFFAOYSA-N
XLogP2.04
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide
CID 114752799
N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108950
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-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide
CID 77108607
1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile
CID 114752733
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide
CID 77108995
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(5-ethylfuran-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 79086148
N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide
CID 77108928
1-[4-methyl-4-(methylamino)piperidin-1-yl]hexan-1-one
CID 115304579

Frequently Asked Questions

What is the IUPAC name of 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108952) is 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is CCCCCC(=O)N1CCC(SC)(C(N)=NO)CC1.
What is the InChIKey of 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is OZIAWWPVYHUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-4-5-6-11(17)16-9-7-13(19-2,8-10-16)12(14)15-18/h18H,3-10H2,1-2H3,(H2,14,15).
What are the key properties of 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 287.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).