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

C18H18ClFN2S — CID 17298702

IUPACN-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFN2S/c1-12-2-5-14-10-16(20)8-9-17(14)22(12)18(23)21-11-13-3-6-15(19)7-4-13/h3-4,6-10,12H,2,5,11H2,1H3,(H,21,23)
InChIKeyJGADMHWVEJIVIW-UHFFFAOYSA-N
MW348.87 g/mol
LogP4.69
Rot. Bonds2

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

N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 17298702) has the molecular formula C18H18ClFN2S and a molecular weight of 348.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID17298702
Molecular FormulaC18H18ClFN2S
Molecular Weight348.87 g/mol
Exact Mass348.09
IUPAC NameN-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCC1CCc2cc(F)ccc2N1C(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFN2S/c1-12-2-5-14-10-16(20)8-9-17(14)22(12)18(23)21-11-13-3-6-15(19)7-4-13/h3-4,6-10,12H,2,5,11H2,1H3,(H,21,23)
InChIKeyJGADMHWVEJIVIW-UHFFFAOYSA-N
XLogP4.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.69
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-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 17298702) is N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is CC1CCc2cc(F)ccc2N1C(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is JGADMHWVEJIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2S/c1-12-2-5-14-10-16(20)8-9-17(14)22(12)18(23)21-11-13-3-6-15(19)7-4-13/h3-4,6-10,12H,2,5,11H2,1H3,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 348.87 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 17298702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).