N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

C13H17FN2S — CID 19654814

IUPACN-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCNC(=S)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C13H17FN2S/c1-3-15-13(17)16-9(2)4-5-10-8-11(14)6-7-12(10)16/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyWNUAEHOIVIZWPL-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.86
Rot. Bonds1

About N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide

N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19654814) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19654814
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC NameN-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCNC(=S)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C13H17FN2S/c1-3-15-13(17)16-9(2)4-5-10-8-11(14)6-7-12(10)16/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyWNUAEHOIVIZWPL-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.86
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-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19654814) is N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is CCNC(=S)N1c2ccc(F)cc2CCC1C.
What is the InChIKey of N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is WNUAEHOIVIZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-3-15-13(17)16-9(2)4-5-10-8-11(14)6-7-12(10)16/h6-9H,3-5H2,1-2H3,(H,15,17).
What are the key properties of N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19654814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).