2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide

C15H16BrN3O2S — CID 141233110

IUPAC2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide
SMILESCON=CCNC(=S)C(C)Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C15H16BrN3O2S/c1-10(15(22)17-5-6-19-20-2)21-13-3-4-14-11(8-13)7-12(16)9-18-14/h3-4,6-10H,5H2,1-2H3,(H,17,22)
InChIKeyVLHJZGXIEHSARZ-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.31
Rot. Bonds6

About 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide

2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide (PubChem CID 141233110) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide.

Molecular Properties

Compound Name2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide
PubChem CID141233110
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide
SMILESCON=CCNC(=S)C(C)Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C15H16BrN3O2S/c1-10(15(22)17-5-6-19-20-2)21-13-3-4-14-11(8-13)7-12(16)9-18-14/h3-4,6-10H,5H2,1-2H3,(H,17,22)
InChIKeyVLHJZGXIEHSARZ-UHFFFAOYSA-N
XLogP3.31
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromoquinolin-6-yl)oxy-N-tert-butyl-2-methoxyacetamide
CID 68715311
(2S)-2-(6-bromoquinolin-3-yl)oxypropan-1-ol
CID 168916570
2-(3-bromoquinolin-6-yl)oxy-N-[1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 91610849
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide
CID 141233118
N-(3-bromoquinolin-6-yl)acetamide
CID 15378467
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide
CID 141233111
N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-(3-methoxyquinolin-6-yl)oxybutanamide
CID 88889384
N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide
CID 141238998
methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate
CID 53466135
3-bromo-7-methoxyquinoline
CID 18788548
2-(4-bromophenoxy)-N-quinolin-3-ylpropanamide
CID 46525134
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide
CID 141233123

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide?
The IUPAC name of 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide (CID 141233110) is 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide.
What is the SMILES notation for 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide?
The canonical SMILES for 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide is CON=CCNC(=S)C(C)Oc1ccc2ncc(Br)cc2c1.
What is the InChIKey of 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide?
The InChIKey is VLHJZGXIEHSARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-10(15(22)17-5-6-19-20-2)21-13-3-4-14-11(8-13)7-12(16)9-18-14/h3-4,6-10H,5H2,1-2H3,(H,17,22).
What are the key properties of 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide?
2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide has a molecular weight of 382.28 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoquinolin-6-yl)oxy-N-(2-methoxyiminoethyl)propanethioamide is sourced from PubChem (CID 141233110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).