1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione

C19H23N3O3S2 — CID 9183743

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
SMILESO=S(=O)(c1ccc(=S)n(CN2CCc3ccccc3C2)c1)N1CCOCC1
InChIInChI=1S/C19H23N3O3S2/c23-27(24,22-9-11-25-12-10-22)18-5-6-19(26)21(14-18)15-20-8-7-16-3-1-2-4-17(16)13-20/h1-6,14H,7-13,15H2
InChIKeyFSLDPWOSUBFQTN-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.25
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione (PubChem CID 9183743) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
PubChem CID9183743
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
SMILESO=S(=O)(c1ccc(=S)n(CN2CCc3ccccc3C2)c1)N1CCOCC1
InChIInChI=1S/C19H23N3O3S2/c23-27(24,22-9-11-25-12-10-22)18-5-6-19(26)21(14-18)15-20-8-7-16-3-1-2-4-17(16)13-20/h1-6,14H,7-13,15H2
InChIKeyFSLDPWOSUBFQTN-UHFFFAOYSA-N
XLogP2.25
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 9183833
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 4559425
5-morpholin-4-ylsulfonyl-1-(pyrrolidin-1-ium-1-ylmethyl)pyridine-2-thione
CID 9193168
benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
CID 9184497
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2331090
1-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9193149
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]morpholine
CID 71063992
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170655
1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9279985
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
1-[(3-fluorophenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170598
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione (CID 9183743) is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione is O=S(=O)(c1ccc(=S)n(CN2CCc3ccccc3C2)c1)N1CCOCC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione?
The InChIKey is FSLDPWOSUBFQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c23-27(24,22-9-11-25-12-10-22)18-5-6-19(26)21(14-18)15-20-8-7-16-3-1-2-4-17(16)13-20/h1-6,14H,7-13,15H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione?
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione has a molecular weight of 405.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione is sourced from PubChem (CID 9183743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).