5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione

C8H12N2S — CID 124502094

IUPAC5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione
SMILESCc1cc(=S)[nH]cc1[C@@H](C)N
InChIInChI=1S/C8H12N2S/c1-5-3-8(11)10-4-7(5)6(2)9/h3-4,6H,9H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyNUBQAORTJWHWFO-ZCFIWIBFSA-N
MW168.26 g/mol
LogP2.07
Rot. Bonds1

About 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione

5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione (PubChem CID 124502094) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione
PubChem CID124502094
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione
SMILESCc1cc(=S)[nH]cc1[C@@H](C)N
InChIInChI=1S/C8H12N2S/c1-5-3-8(11)10-4-7(5)6(2)9/h3-4,6H,9H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyNUBQAORTJWHWFO-ZCFIWIBFSA-N
XLogP2.07
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 87997783
5-[(1S)-1-aminoethyl]-6-methyl-1H-pyridine-2-thione
CID 124502609
1-(4-methyl-1H-indol-3-yl)ethanamine
CID 82598720
(1S)-1-(6-methyl-1H-indol-3-yl)ethanamine
CID 82759015
4-[(1R)-1-aminoethyl]-3-methylaniline
CID 55273899
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
(1R)-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)ethanamine
CID 131182240
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606
4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline
CID 130775695
(1R)-1-(6-chloro-4-methyl-3-pyridinyl)ethanamine
CID 55275523
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
1-(2,5-dimethylphenyl)ethanamine
CID 4991344

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione?
The IUPAC name of 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione (CID 124502094) is 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione?
The canonical SMILES for 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione is Cc1cc(=S)[nH]cc1[C@@H](C)N.
What is the InChIKey of 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione?
The InChIKey is NUBQAORTJWHWFO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5-3-8(11)10-4-7(5)6(2)9/h3-4,6H,9H2,1-2H3,(H,10,11)/t6-/m1/s1.
What are the key properties of 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione?
5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione has a molecular weight of 168.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminoethyl]-4-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 124502094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).