3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide

C16H21N3OS — CID 63285205

IUPAC3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nc2ccccc2cc1C
InChIInChI=1S/C16H21N3OS/c1-12-11-13-5-3-4-6-14(13)18-16(12)19(9-10-20-2)8-7-15(17)21/h3-6,11H,7-10H2,1-2H3,(H2,17,21)
InChIKeyFYQBYJDQNQNHRV-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.67
Rot. Bonds7

About 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide

3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide (PubChem CID 63285205) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide
PubChem CID63285205
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nc2ccccc2cc1C
InChIInChI=1S/C16H21N3OS/c1-12-11-13-5-3-4-6-14(13)18-16(12)19(9-10-20-2)8-7-15(17)21/h3-6,11H,7-10H2,1-2H3,(H2,17,21)
InChIKeyFYQBYJDQNQNHRV-UHFFFAOYSA-N
XLogP2.67
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.67
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-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide (CID 63285205) is 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide is COCCN(CCC(N)=S)c1nc2ccccc2cc1C.
What is the InChIKey of 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide?
The InChIKey is FYQBYJDQNQNHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-11-13-5-3-4-6-14(13)18-16(12)19(9-10-20-2)8-7-15(17)21/h3-6,11H,7-10H2,1-2H3,(H2,17,21).
What are the key properties of 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide?
3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide has a molecular weight of 303.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide is sourced from PubChem (CID 63285205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).