N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide

C13H25N3O2S — CID 75496376

IUPACN'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H25N3O2S/c1-11-3-2-6-16(10-11)13(14)15-9-12-4-7-19(17,18)8-5-12/h11-12H,2-10H2,1H3,(H2,14,15)
InChIKeyZCIXIJRYIACORQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.86
Rot. Bonds2

About N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide

N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 75496376) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID75496376
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H25N3O2S/c1-11-3-2-6-16(10-11)13(14)15-9-12-4-7-19(17,18)8-5-12/h11-12H,2-10H2,1H3,(H2,14,15)
InChIKeyZCIXIJRYIACORQ-UHFFFAOYSA-N
XLogP0.86
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide (CID 75496376) is N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide is CC1CCCN(/C(N)=N/CC2CCS(=O)(=O)CC2)C1.
What is the InChIKey of N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is ZCIXIJRYIACORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-11-3-2-6-16(10-11)13(14)15-9-12-4-7-19(17,18)8-5-12/h11-12H,2-10H2,1H3,(H2,14,15).
What are the key properties of N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide?
N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 287.43 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothian-4-yl)methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 75496376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).