2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide

C17H20BrN3O2S — CID 141233118

IUPAC2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide
SMILESCc1cc(OC(C)C(=S)NC(C)(C)C=NO)cc2cc(Br)cnc12
InChIInChI=1S/C17H20BrN3O2S/c1-10-5-14(7-12-6-13(18)8-19-15(10)12)23-11(2)16(24)21-17(3,4)9-20-22/h5-9,11,22H,1-4H3,(H,21,24)
InChIKeyCVTADQLFXXUMRZ-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.23
Rot. Bonds5

About 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide

2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide (PubChem CID 141233118) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide.

Molecular Properties

Compound Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide
PubChem CID141233118
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide
SMILESCc1cc(OC(C)C(=S)NC(C)(C)C=NO)cc2cc(Br)cnc12
InChIInChI=1S/C17H20BrN3O2S/c1-10-5-14(7-12-6-13(18)8-19-15(10)12)23-11(2)16(24)21-17(3,4)9-20-22/h5-9,11,22H,1-4H3,(H,21,24)
InChIKeyCVTADQLFXXUMRZ-UHFFFAOYSA-N
XLogP4.23
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide?
The IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide (CID 141233118) is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide.
What is the SMILES notation for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide?
The canonical SMILES for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide is Cc1cc(OC(C)C(=S)NC(C)(C)C=NO)cc2cc(Br)cnc12.
What is the InChIKey of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide?
The InChIKey is CVTADQLFXXUMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-10-5-14(7-12-6-13(18)8-19-15(10)12)23-11(2)16(24)21-17(3,4)9-20-22/h5-9,11,22H,1-4H3,(H,21,24).
What are the key properties of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide?
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide has a molecular weight of 410.34 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(1-hydroxyimino-2-methylpropan-2-yl)propanethioamide is sourced from PubChem (CID 141233118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).