N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C13H19N3O3S — CID 46515590

IUPACN-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C13H19N3O3S/c1-9(20-10-7-5-6-8-16(10)19)11(17)14-12(18)15-13(2,3)4/h5-9H,1-4H3,(H2,14,15,17,18)
InChIKeyRBQUJXYNLGXDHQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.42
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 46515590) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID46515590
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C13H19N3O3S/c1-9(20-10-7-5-6-8-16(10)19)11(17)14-12(18)15-13(2,3)4/h5-9H,1-4H3,(H2,14,15,17,18)
InChIKeyRBQUJXYNLGXDHQ-UHFFFAOYSA-N
XLogP1.42
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95582151
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795626
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 46515590) is N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is RBQUJXYNLGXDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(20-10-7-5-6-8-16(10)19)11(17)14-12(18)15-13(2,3)4/h5-9H,1-4H3,(H2,14,15,17,18).
What are the key properties of N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 297.38 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46515590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).