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

C19H21FN2S — CID 71821626

IUPACN-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2c3ccc(F)cc3CCC2C)c1
InChIInChI=1S/C19H21FN2S/c1-3-14-5-4-6-17(11-14)21-19(23)22-13(2)7-8-15-12-16(20)9-10-18(15)22/h4-6,9-13H,3,7-8H2,1-2H3,(H,21,23)
InChIKeyPYLIPUIFSUMZTJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.93
Rot. Bonds2

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

N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 71821626) has the molecular formula C19H21FN2S and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID71821626
Molecular FormulaC19H21FN2S
Molecular Weight328.46 g/mol
Exact Mass328.14
IUPAC NameN-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2c3ccc(F)cc3CCC2C)c1
InChIInChI=1S/C19H21FN2S/c1-3-14-5-4-6-17(11-14)21-19(23)22-13(2)7-8-15-12-16(20)9-10-18(15)22/h4-6,9-13H,3,7-8H2,1-2H3,(H,21,23)
InChIKeyPYLIPUIFSUMZTJ-UHFFFAOYSA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.93
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-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 71821626) is N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is CCc1cccc(NC(=S)N2c3ccc(F)cc3CCC2C)c1.
What is the InChIKey of N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is PYLIPUIFSUMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2S/c1-3-14-5-4-6-17(11-14)21-19(23)22-13(2)7-8-15-12-16(20)9-10-18(15)22/h4-6,9-13H,3,7-8H2,1-2H3,(H,21,23).
What are the key properties of N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 328.46 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 71821626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).