(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C11H14N2O2S — CID 27429407

IUPAC(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)NC1CC1
InChIInChI=1S/C11H14N2O2S/c1-8(11(14)12-9-5-6-9)16-10-4-2-3-7-13(10)15/h2-4,7-9H,5-6H2,1H3,(H,12,14)/t8-/m0/s1
InChIKeyXKADVPBRPWQFBQ-QMMMGPOBSA-N
MW238.31 g/mol
LogP1.08
Rot. Bonds4

About (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 27429407) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID27429407
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)NC1CC1
InChIInChI=1S/C11H14N2O2S/c1-8(11(14)12-9-5-6-9)16-10-4-2-3-7-13(10)15/h2-4,7-9H,5-6H2,1H3,(H,12,14)/t8-/m0/s1
InChIKeyXKADVPBRPWQFBQ-QMMMGPOBSA-N
XLogP1.08
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.08
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

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 47144603
N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 46515590
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95582151
(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
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583
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-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
(2R)-N-cyclopropyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 27429407) is (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is C[C@H](Sc1cccc[n+]1[O-])C(=O)NC1CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is XKADVPBRPWQFBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(11(14)12-9-5-6-9)16-10-4-2-3-7-13(10)15/h2-4,7-9H,5-6H2,1H3,(H,12,14)/t8-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 238.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 27429407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).