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

C16H14Cl2N2S — CID 19686750

IUPACN-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C16H14Cl2N2S/c17-13-8-7-12(10-14(13)18)19-16(21)20-9-3-5-11-4-1-2-6-15(11)20/h1-2,4,6-8,10H,3,5,9H2,(H,19,21)
InChIKeyRIIUIFYRHLOMGO-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.14
Rot. Bonds1

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

N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19686750) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19686750
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC NameN-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C16H14Cl2N2S/c17-13-8-7-12(10-14(13)18)19-16(21)20-9-3-5-11-4-1-2-6-15(11)20/h1-2,4,6-8,10H,3,5,9H2,(H,19,21)
InChIKeyRIIUIFYRHLOMGO-UHFFFAOYSA-N
XLogP5.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.14
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
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
N-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17373698
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455
N-(3,4-dichlorophenyl)-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 99955766
N-ethyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4778898
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
2-(3,4-dichloroanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 9098782

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19686750) is N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccccc21.
What is the InChIKey of N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is RIIUIFYRHLOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c17-13-8-7-12(10-14(13)18)19-16(21)20-9-3-5-11-4-1-2-6-15(11)20/h1-2,4,6-8,10H,3,5,9H2,(H,19,21).
What are the key properties of N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 337.28 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19686750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).