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

C20H24N2S — CID 19686743

IUPACN-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCCc3ccccc32)cc1
InChIInChI=1S/C20H24N2S/c1-3-15(2)16-10-12-18(13-11-16)21-20(23)22-14-6-8-17-7-4-5-9-19(17)22/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H,21,23)
InChIKeyQDZMPKSNSOKUHM-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.35
Rot. Bonds3

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

N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19686743) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19686743
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC NameN-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCCc3ccccc32)cc1
InChIInChI=1S/C20H24N2S/c1-3-15(2)16-10-12-18(13-11-16)21-20(23)22-14-6-8-17-7-4-5-9-19(17)22/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H,21,23)
InChIKeyQDZMPKSNSOKUHM-UHFFFAOYSA-N
XLogP5.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.35
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-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17298488
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476
N-(4-butan-2-ylphenyl)-2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78899808
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
N-(2-butan-2-ylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetamide
CID 108505764
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19686743) is N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is CCC(C)c1ccc(NC(=S)N2CCCc3ccccc32)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is QDZMPKSNSOKUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-3-15(2)16-10-12-18(13-11-16)21-20(23)22-14-6-8-17-7-4-5-9-19(17)22/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3,(H,21,23).
What are the key properties of N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 324.49 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19686743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).