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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(3-methoxypropyl)-N,6-dimethylpyridin-2-amine
CID 103915135
3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide
CID 63285205
2-[2-[(5-bromo-6-methyl-2-pyridinyl)-ethylamino]ethoxy]ethanol
CID 114263320
1-[(5-bromo-6-methyl-2-pyridinyl)-methylamino]-3-methoxypropan-2-ol
CID 75443197
3-[ethyl-(6-methoxy-2-pyridinyl)amino]propanethioamide
CID 63591440
3-[2-methoxyethyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanethioamide
CID 55172286
3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
CID 114449547
5-bromo-N,N,6-trimethylpyridin-2-amine
CID 69256889
6-(aminomethyl)-N,N-bis(2-methoxyethyl)pyridin-2-amine
CID 62286223
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 63287312
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
CID 63287221
3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 63285367

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).