1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione

C19H30N3O3S2+ — CID 11938491

IUPAC1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
SMILESO=S(=O)(c1ccc(=S)n(C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1)N1CCOCC1
InChIInChI=1S/C19H29N3O3S2/c23-27(24,22-10-12-25-13-11-22)17-7-8-19(26)21(14-17)15-20-9-3-5-16-4-1-2-6-18(16)20/h7-8,14,16,18H,1-6,9-13,15H2/p+1/t16-,18+/m1/s1
InChIKeyWLORFZOCIQPZDU-AEFFLSMTSA-O
MW412.60 g/mol
LogP1.43
Rot. Bonds4

About 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione

1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione (PubChem CID 11938491) has the molecular formula C19H30N3O3S2+ and a molecular weight of 412.60 g/mol. Its IUPAC name is 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione.

Molecular Properties

Compound Name1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
PubChem CID11938491
Molecular FormulaC19H30N3O3S2+
Molecular Weight412.60 g/mol
Exact Mass412.17
IUPAC Name1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
SMILESO=S(=O)(c1ccc(=S)n(C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1)N1CCOCC1
InChIInChI=1S/C19H29N3O3S2/c23-27(24,22-10-12-25-13-11-22)17-7-8-19(26)21(14-17)15-20-9-3-5-16-4-1-2-6-18(16)20/h7-8,14,16,18H,1-6,9-13,15H2/p+1/t16-,18+/m1/s1
InChIKeyWLORFZOCIQPZDU-AEFFLSMTSA-O
XLogP1.43
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione with MolForge

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Related Compounds

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CID 9193149
benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
CID 9184497
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9183743
1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9279985
4-[(3-cyclopentyl-3,4-dihydro-2H-1,2-benzothiazin-7-yl)sulfonyl]morpholine
CID 141065484
5-pyrrolidin-1-ylsulfonyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridin-2-one
CID 9244806
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]azanium
CID 9465075
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
4-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]morpholine
CID 68554209
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
1-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 9193543

Frequently Asked Questions

What is the IUPAC name of 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
The IUPAC name of 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione (CID 11938491) is 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione.
What is the SMILES notation for 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
The canonical SMILES for 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione is O=S(=O)(c1ccc(=S)n(C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1)N1CCOCC1.
What is the InChIKey of 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
The InChIKey is WLORFZOCIQPZDU-AEFFLSMTSA-O. The full InChI is InChI=1S/C19H29N3O3S2/c23-27(24,22-10-12-25-13-11-22)17-7-8-19(26)21(14-17)15-20-9-3-5-16-4-1-2-6-18(16)20/h7-8,14,16,18H,1-6,9-13,15H2/p+1/t16-,18+/m1/s1.
What are the key properties of 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione has a molecular weight of 412.60 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione is sourced from PubChem (CID 11938491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).