N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

C17H15Cl2FN2S — CID 19654790

IUPACN-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl2FN2S/c1-10-2-3-11-6-14(20)4-5-16(11)22(10)17(23)21-15-8-12(18)7-13(19)9-15/h4-10H,2-3H2,1H3,(H,21,23)
InChIKeyMCPLPXCRPLONQG-UHFFFAOYSA-N
MW369.29 g/mol
LogP5.67
Rot. Bonds1

About N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19654790) has the molecular formula C17H15Cl2FN2S and a molecular weight of 369.29 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19654790
Molecular FormulaC17H15Cl2FN2S
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC NameN-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl2FN2S/c1-10-2-3-11-6-14(20)4-5-16(11)22(10)17(23)21-15-8-12(18)7-13(19)9-15/h4-10H,2-3H2,1H3,(H,21,23)
InChIKeyMCPLPXCRPLONQG-UHFFFAOYSA-N
XLogP5.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.29
LogP ≤ 55.67
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-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19654790) is N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is CC1CCc2cc(F)ccc2N1C(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is MCPLPXCRPLONQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2S/c1-10-2-3-11-6-14(20)4-5-16(11)22(10)17(23)21-15-8-12(18)7-13(19)9-15/h4-10H,2-3H2,1H3,(H,21,23).
What are the key properties of N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 369.29 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).