N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H20N2O2S — CID 2413911

IUPACN-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NCC1CCCCC1
InChIInChI=1S/C14H20N2O2S/c17-13(15-10-12-6-2-1-3-7-12)11-19-14-8-4-5-9-16(14)18/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,15,17)
InChIKeyHMCUVTVLMRPUHJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.11
Rot. Bonds5

About N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2413911) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2413911
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NCC1CCCCC1
InChIInChI=1S/C14H20N2O2S/c17-13(15-10-12-6-2-1-3-7-12)11-19-14-8-4-5-9-16(14)18/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,15,17)
InChIKeyHMCUVTVLMRPUHJ-UHFFFAOYSA-N
XLogP2.11
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2413911) is N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is HMCUVTVLMRPUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-13(15-10-12-6-2-1-3-7-12)11-19-14-8-4-5-9-16(14)18/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,15,17).
What are the key properties of N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 280.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2413911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).