N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide

C14H15N2OS+ — CID 4745985

IUPACN-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide
SMILESCC(Sc1cccc[nH+]1)C(=O)Nc1ccccc1
InChIInChI=1S/C14H14N2OS/c1-11(18-13-9-5-6-10-15-13)14(17)16-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)/p+1
InChIKeyUQEFJWLATZOVCF-UHFFFAOYSA-O
MW259.35 g/mol
LogP2.62
Rot. Bonds4

About N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide

N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide (PubChem CID 4745985) has the molecular formula C14H15N2OS+ and a molecular weight of 259.35 g/mol. Its IUPAC name is N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide
PubChem CID4745985
Molecular FormulaC14H15N2OS+
Molecular Weight259.35 g/mol
Exact Mass259.09
IUPAC NameN-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide
SMILESCC(Sc1cccc[nH+]1)C(=O)Nc1ccccc1
InChIInChI=1S/C14H14N2OS/c1-11(18-13-9-5-6-10-15-13)14(17)16-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)/p+1
InChIKeyUQEFJWLATZOVCF-UHFFFAOYSA-O
XLogP2.62
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
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(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
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2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
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N-phenyl-2-quinoxalin-2-ylsulfanylpropanamide
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(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
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N-(4-aminophenyl)-2-phenylsulfanylpropanamide
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2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
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(2R)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide?
The IUPAC name of N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide (CID 4745985) is N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide.
What is the SMILES notation for N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide?
The canonical SMILES for N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide is CC(Sc1cccc[nH+]1)C(=O)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide?
The InChIKey is UQEFJWLATZOVCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2OS/c1-11(18-13-9-5-6-10-15-13)14(17)16-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)/p+1.
What are the key properties of N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide?
N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide has a molecular weight of 259.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-pyridin-1-ium-2-ylsulfanylpropanamide is sourced from PubChem (CID 4745985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).