8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide

C18H17F3N2S — CID 2796624

IUPAC8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCc1cccc2c1N(C(=S)Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C18H17F3N2S/c1-12-5-2-6-13-7-4-10-23(16(12)13)17(24)22-15-9-3-8-14(11-15)18(19,20)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,22,24)
InChIKeyZNUQKRWAPAINFD-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.16
Rot. Bonds1

About 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide

8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 2796624) has the molecular formula C18H17F3N2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound Name8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID2796624
Molecular FormulaC18H17F3N2S
Molecular Weight350.41 g/mol
Exact Mass350.11
IUPAC Name8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCc1cccc2c1N(C(=S)Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C18H17F3N2S/c1-12-5-2-6-13-7-4-10-23(16(12)13)17(24)22-15-9-3-8-14(11-15)18(19,20)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,22,24)
InChIKeyZNUQKRWAPAINFD-UHFFFAOYSA-N
XLogP5.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.16
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 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 2796624) is 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide is Cc1cccc2c1N(C(=S)Nc1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is ZNUQKRWAPAINFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2S/c1-12-5-2-6-13-7-4-10-23(16(12)13)17(24)22-15-9-3-8-14(11-15)18(19,20)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,22,24).
What are the key properties of 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide?
8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 350.41 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 2796624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).