1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione

C20H27N3O3S2 — CID 9279985

IUPAC1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
SMILESCc1ccc(CN(C)Cn2cc(S(=O)(=O)N3CCOCC3)ccc2=S)c(C)c1
InChIInChI=1S/C20H27N3O3S2/c1-16-4-5-18(17(2)12-16)13-21(3)15-22-14-19(6-7-20(22)27)28(24,25)23-8-10-26-11-9-23/h4-7,12,14H,8-11,13,15H2,1-3H3
InChIKeyDYHGGCRWOYGKBQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.94
Rot. Bonds6

About 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione

1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione (PubChem CID 9279985) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione.

Molecular Properties

Compound Name1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
PubChem CID9279985
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
SMILESCc1ccc(CN(C)Cn2cc(S(=O)(=O)N3CCOCC3)ccc2=S)c(C)c1
InChIInChI=1S/C20H27N3O3S2/c1-16-4-5-18(17(2)12-16)13-21(3)15-22-14-19(6-7-20(22)27)28(24,25)23-8-10-26-11-9-23/h4-7,12,14H,8-11,13,15H2,1-3H3
InChIKeyDYHGGCRWOYGKBQ-UHFFFAOYSA-N
XLogP2.94
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.94
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

2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 33045453
5-morpholin-4-ylsulfonyl-1-(pyrrolidin-1-ium-1-ylmethyl)pyridine-2-thione
CID 9193168
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9183743
N-(2,5-dimethylphenyl)-N-methyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 55890930
1-[(4-methylphenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170592
benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
CID 9184497
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9227950
N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9045319
1-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9193149
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
CID 17477585

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
The IUPAC name of 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione (CID 9279985) is 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione.
What is the SMILES notation for 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
The canonical SMILES for 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione is Cc1ccc(CN(C)Cn2cc(S(=O)(=O)N3CCOCC3)ccc2=S)c(C)c1.
What is the InChIKey of 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
The InChIKey is DYHGGCRWOYGKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-16-4-5-18(17(2)12-16)13-21(3)15-22-14-19(6-7-20(22)27)28(24,25)23-8-10-26-11-9-23/h4-7,12,14H,8-11,13,15H2,1-3H3.
What are the key properties of 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione?
1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione has a molecular weight of 421.59 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione is sourced from PubChem (CID 9279985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).