3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione

C8H12N2OS — CID 55294327

IUPAC3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione
SMILESCOC[C@@H](N)c1ccc[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-11-5-7(9)6-3-2-4-10-8(6)12/h2-4,7H,5,9H2,1H3,(H,10,12)/t7-/m1/s1
InChIKeyLGXRDJDXBSODSB-SSDOTTSWSA-N
MW184.26 g/mol
LogP1.39
Rot. Bonds3

About 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione

3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione (PubChem CID 55294327) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione
PubChem CID55294327
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione
SMILESCOC[C@@H](N)c1ccc[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-11-5-7(9)6-3-2-4-10-8(6)12/h2-4,7H,5,9H2,1H3,(H,10,12)/t7-/m1/s1
InChIKeyLGXRDJDXBSODSB-SSDOTTSWSA-N
XLogP1.39
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-amino-2-methoxyethyl]-1H-pyridin-2-one
CID 55294092
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
(1R)-1-(2,3-dimethylphenyl)-2-methoxyethanamine
CID 55291597
3-(1-amino-2-hydroxypropyl)-1H-pyridine-2-thione
CID 55282503
1-(2-bromo-3-iodophenyl)-2-methoxyethanamine
CID 130043791
(1S)-1-(3-chloro-2-methylphenyl)-2-methoxyethanamine
CID 131080663
1-(2,3-dibromophenyl)-2-methoxyethanamine
CID 130043522
2-methoxy-1-naphthalen-1-ylethanamine
CID 16790923
(1R)-1-(2-ethylphenyl)-2-methoxyethanamine
CID 146013091
(1S)-1-(3-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 131128367
1-(7-ethyl-1H-indol-3-yl)-2-methoxyethanamine
CID 76846668
2-(1-amino-2-methoxyethyl)-6-chlorophenol
CID 130061439

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione?
The IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione (CID 55294327) is 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione.
What is the SMILES notation for 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione?
The canonical SMILES for 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione is COC[C@@H](N)c1ccc[nH]c1=S.
What is the InChIKey of 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione?
The InChIKey is LGXRDJDXBSODSB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-11-5-7(9)6-3-2-4-10-8(6)12/h2-4,7H,5,9H2,1H3,(H,10,12)/t7-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione?
3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione has a molecular weight of 184.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione is sourced from PubChem (CID 55294327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).