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

C18H20N2S — CID 71821627

IUPACN-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCCc3ccccc32)c1
InChIInChI=1S/C18H20N2S/c1-2-14-7-5-10-16(13-14)19-18(21)20-12-6-9-15-8-3-4-11-17(15)20/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,19,21)
InChIKeyRGXNNJFXJMCNNC-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.40
Rot. Bonds2

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

N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 71821627) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID71821627
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCCc3ccccc32)c1
InChIInChI=1S/C18H20N2S/c1-2-14-7-5-10-16(13-14)19-18(21)20-12-6-9-15-8-3-4-11-17(15)20/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,19,21)
InChIKeyRGXNNJFXJMCNNC-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.40
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-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
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-2H-quinoline-1-carbothioamide
CID 17298488
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455
methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate
CID 19686790
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
1-(3-ethylphenyl)-3,4-dihydro-2H-quinoline
CID 67553271
N-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17373698
N-[3-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]propanamide
CID 17309643

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 71821627) is N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is CCc1cccc(NC(=S)N2CCCc3ccccc32)c1.
What is the InChIKey of N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is RGXNNJFXJMCNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-14-7-5-10-16(13-14)19-18(21)20-12-6-9-15-8-3-4-11-17(15)20/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,19,21).
What are the key properties of N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 296.44 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 71821627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).