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

C12H23N3O2S — CID 75514097

IUPACN'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide
SMILESN/C(=N\CC1CCS(=O)(=O)CC1)N1CCCCC1
InChIInChI=1S/C12H23N3O2S/c13-12(15-6-2-1-3-7-15)14-10-11-4-8-18(16,17)9-5-11/h11H,1-10H2,(H2,13,14)
InChIKeyVYDHXEOMQGCARS-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.61
Rot. Bonds2

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

N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide (PubChem CID 75514097) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide
PubChem CID75514097
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide
SMILESN/C(=N\CC1CCS(=O)(=O)CC1)N1CCCCC1
InChIInChI=1S/C12H23N3O2S/c13-12(15-6-2-1-3-7-15)14-10-11-4-8-18(16,17)9-5-11/h11H,1-10H2,(H2,13,14)
InChIKeyVYDHXEOMQGCARS-UHFFFAOYSA-N
XLogP0.61
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.61
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]piperidine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide (CID 75514097) is N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide is N/C(=N\CC1CCS(=O)(=O)CC1)N1CCCCC1.
What is the InChIKey of N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is VYDHXEOMQGCARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c13-12(15-6-2-1-3-7-15)14-10-11-4-8-18(16,17)9-5-11/h11H,1-10H2,(H2,13,14).
What are the key properties of N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide?
N'-[(1,1-dioxothian-4-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 273.40 g/mol, XLogP of 0.61, 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]piperidine-1-carboximidamide is sourced from PubChem (CID 75514097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).