N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

C17H15BrClFN2S — CID 19654809

IUPACN-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H15BrClFN2S/c1-10-2-3-11-8-13(20)5-7-16(11)22(10)17(23)21-15-6-4-12(18)9-14(15)19/h4-10H,2-3H2,1H3,(H,21,23)
InChIKeyGEWKKAKLDJEUMO-UHFFFAOYSA-N
MW413.74 g/mol
LogP5.78
Rot. Bonds1

About N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19654809) has the molecular formula C17H15BrClFN2S and a molecular weight of 413.74 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19654809
Molecular FormulaC17H15BrClFN2S
Molecular Weight413.74 g/mol
Exact Mass411.98
IUPAC NameN-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H15BrClFN2S/c1-10-2-3-11-8-13(20)5-7-16(11)22(10)17(23)21-15-6-4-12(18)9-14(15)19/h4-10H,2-3H2,1H3,(H,21,23)
InChIKeyGEWKKAKLDJEUMO-UHFFFAOYSA-N
XLogP5.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19654809) is N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is CC1CCc2cc(F)ccc2N1C(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is GEWKKAKLDJEUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN2S/c1-10-2-3-11-8-13(20)5-7-16(11)22(10)17(23)21-15-6-4-12(18)9-14(15)19/h4-10H,2-3H2,1H3,(H,21,23).
What are the key properties of N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 413.74 g/mol, XLogP of 5.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19654809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).