4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide

C13H19N3O2S — CID 9169542

IUPAC4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESCc1cc(C)n(CN2CCOCC2)c(=S)c1C(N)=O
InChIInChI=1S/C13H19N3O2S/c1-9-7-10(2)16(13(19)11(9)12(14)17)8-15-3-5-18-6-4-15/h7H,3-6,8H2,1-2H3,(H2,14,17)
InChIKeySETNUOADRYHONH-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.22
Rot. Bonds3

About 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide

4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 9169542) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide
PubChem CID9169542
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide
SMILESCc1cc(C)n(CN2CCOCC2)c(=S)c1C(N)=O
InChIInChI=1S/C13H19N3O2S/c1-9-7-10(2)16(13(19)11(9)12(14)17)8-15-3-5-18-6-4-15/h7H,3-6,8H2,1-2H3,(H2,14,17)
InChIKeySETNUOADRYHONH-UHFFFAOYSA-N
XLogP1.22
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide (CID 9169542) is 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide is Cc1cc(C)n(CN2CCOCC2)c(=S)c1C(N)=O.
What is the InChIKey of 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is SETNUOADRYHONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-7-10(2)16(13(19)11(9)12(14)17)8-15-3-5-18-6-4-15/h7H,3-6,8H2,1-2H3,(H2,14,17).
What are the key properties of 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide?
4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(morpholin-4-ylmethyl)-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 9169542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).