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

C20H21BrN2O2S — CID 17352024

IUPAC5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C20H21BrN2O2S/c1-2-12-25-18-10-9-15(21)13-16(18)19(24)22-20(26)23-11-5-7-14-6-3-4-8-17(14)23/h3-4,6,8-10,13H,2,5,7,11-12H2,1H3,(H,22,24,26)
InChIKeyANMOZUMJLFTBDH-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.71
Rot. Bonds4

About 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide

5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide (PubChem CID 17352024) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
PubChem CID17352024
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C20H21BrN2O2S/c1-2-12-25-18-10-9-15(21)13-16(18)19(24)22-20(26)23-11-5-7-14-6-3-4-8-17(14)23/h3-4,6,8-10,13H,2,5,7,11-12H2,1H3,(H,22,24,26)
InChIKeyANMOZUMJLFTBDH-UHFFFAOYSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2,3-dihydroindole-1-carbothioyl)-2-(2-methylpropoxy)benzamide
CID 17051149
3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
CID 4959758
5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
CID 17352064
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955256
5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
CID 17353233
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749
5-bromo-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzaldehyde
CID 7820189
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65307202

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide (CID 17352024) is 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCCc2ccccc21.
What is the InChIKey of 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide?
The InChIKey is ANMOZUMJLFTBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-2-12-25-18-10-9-15(21)13-16(18)19(24)22-20(26)23-11-5-7-14-6-3-4-8-17(14)23/h3-4,6,8-10,13H,2,5,7,11-12H2,1H3,(H,22,24,26).
What are the key properties of 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide?
5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide has a molecular weight of 433.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide is sourced from PubChem (CID 17352024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).