N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C13H20N2O2S — CID 47144603

IUPACN-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(C)CCNC(=O)C(C)Sc1cccc[n+]1[O-]
InChIInChI=1S/C13H20N2O2S/c1-10(2)7-8-14-13(16)11(3)18-12-6-4-5-9-15(12)17/h4-6,9-11H,7-8H2,1-3H3,(H,14,16)
InChIKeyJZNXAFXNDWRGLI-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.96
Rot. Bonds6

About N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 47144603) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID47144603
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(C)CCNC(=O)C(C)Sc1cccc[n+]1[O-]
InChIInChI=1S/C13H20N2O2S/c1-10(2)7-8-14-13(16)11(3)18-12-6-4-5-9-15(12)17/h4-6,9-11H,7-8H2,1-3H3,(H,14,16)
InChIKeyJZNXAFXNDWRGLI-UHFFFAOYSA-N
XLogP1.96
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.96
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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Related Compounds

(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95582151
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 8605463
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795626
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66354927
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 78760597

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 47144603) is N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(C)CCNC(=O)C(C)Sc1cccc[n+]1[O-].
What is the InChIKey of N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is JZNXAFXNDWRGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(2)7-8-14-13(16)11(3)18-12-6-4-5-9-15(12)17/h4-6,9-11H,7-8H2,1-3H3,(H,14,16).
What are the key properties of N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 268.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 47144603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).