4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide

C17H15BrN2OS — CID 1032969

IUPAC4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2OS/c18-14-9-7-13(8-10-14)16(21)19-17(22)20-11-3-5-12-4-1-2-6-15(12)20/h1-2,4,6-10H,3,5,11H2,(H,19,21,22)
InChIKeyBOLXGLMVGBTRSI-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.92
Rot. Bonds1

About 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide

4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide (PubChem CID 1032969) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide
PubChem CID1032969
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2OS/c18-14-9-7-13(8-10-14)16(21)19-17(22)20-11-3-5-12-4-1-2-6-15(12)20/h1-2,4,6-10H,3,5,11H2,(H,19,21,22)
InChIKeyBOLXGLMVGBTRSI-UHFFFAOYSA-N
XLogP3.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide?
The IUPAC name of 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide (CID 1032969) is 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide?
The canonical SMILES for 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide?
The InChIKey is BOLXGLMVGBTRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c18-14-9-7-13(8-10-14)16(21)19-17(22)20-11-3-5-12-4-1-2-6-15(12)20/h1-2,4,6-10H,3,5,11H2,(H,19,21,22).
What are the key properties of 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide?
4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide has a molecular weight of 375.29 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide is sourced from PubChem (CID 1032969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).