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

C18H18ClFN2S — CID 19654798

IUPACN-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C18H18ClFN2S/c1-11-3-6-14(19)10-16(11)21-18(23)22-12(2)4-5-13-9-15(20)7-8-17(13)22/h3,6-10,12H,4-5H2,1-2H3,(H,21,23)
InChIKeyWYWCHARQYHZXSO-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.33
Rot. Bonds1

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

N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19654798) has the molecular formula C18H18ClFN2S and a molecular weight of 348.87 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19654798
Molecular FormulaC18H18ClFN2S
Molecular Weight348.87 g/mol
Exact Mass348.09
IUPAC NameN-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C18H18ClFN2S/c1-11-3-6-14(19)10-16(11)21-18(23)22-12(2)4-5-13-9-15(20)7-8-17(13)22/h3,6-10,12H,4-5H2,1-2H3,(H,21,23)
InChIKeyWYWCHARQYHZXSO-UHFFFAOYSA-N
XLogP5.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.33
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-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19654798) is N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1c2ccc(F)cc2CCC1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is WYWCHARQYHZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2S/c1-11-3-6-14(19)10-16(11)21-18(23)22-12(2)4-5-13-9-15(20)7-8-17(13)22/h3,6-10,12H,4-5H2,1-2H3,(H,21,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 348.87 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19654798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).