3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide

C12H18BrN3OS — CID 114047228

IUPAC3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1ccc(Br)c(C)n1
InChIInChI=1S/C12H18BrN3OS/c1-9-10(13)3-4-12(15-9)16(7-8-17-2)6-5-11(14)18/h3-4H,5-8H2,1-2H3,(H2,14,18)
InChIKeyLMXQNMKKWSZSMG-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.28
Rot. Bonds7

About 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide

3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide (PubChem CID 114047228) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide
PubChem CID114047228
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1ccc(Br)c(C)n1
InChIInChI=1S/C12H18BrN3OS/c1-9-10(13)3-4-12(15-9)16(7-8-17-2)6-5-11(14)18/h3-4H,5-8H2,1-2H3,(H2,14,18)
InChIKeyLMXQNMKKWSZSMG-UHFFFAOYSA-N
XLogP2.28
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide (CID 114047228) is 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)c1ccc(Br)c(C)n1.
What is the InChIKey of 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is LMXQNMKKWSZSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-9-10(13)3-4-12(15-9)16(7-8-17-2)6-5-11(14)18/h3-4H,5-8H2,1-2H3,(H2,14,18).
What are the key properties of 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide?
3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 332.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 114047228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).