N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

C16H15BrN2S — CID 17298488

IUPACN-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCCc2ccccc21
InChIInChI=1S/C16H15BrN2S/c17-13-7-9-14(10-8-13)18-16(20)19-11-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-10H,3,5,11H2,(H,18,20)
InChIKeyUKLHHMWWKZSBGQ-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.60
Rot. Bonds1

About N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 17298488) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID17298488
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC NameN-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCCc2ccccc21
InChIInChI=1S/C16H15BrN2S/c17-13-7-9-14(10-8-13)18-16(20)19-11-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-10H,3,5,11H2,(H,18,20)
InChIKeyUKLHHMWWKZSBGQ-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3772062
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
bis(3,4-dihydro-2H-quinoline-1-carbodithioate);nickel(2+)
CID 6100591
N-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17373698
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-(2-methylphenyl)acetamide
CID 26163816

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 17298488) is N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is S=C(Nc1ccc(Br)cc1)N1CCCc2ccccc21.
What is the InChIKey of N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is UKLHHMWWKZSBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-13-7-9-14(10-8-13)18-16(20)19-11-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-10H,3,5,11H2,(H,18,20).
What are the key properties of N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 347.28 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 17298488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).