6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione

C16H13F3N2S — CID 86342397

IUPAC6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione
SMILESFC(F)(F)c1cccc(Nc2ccc3c(c2)CCC(=S)N3)c1
InChIInChI=1S/C16H13F3N2S/c17-16(18,19)11-2-1-3-12(9-11)20-13-5-6-14-10(8-13)4-7-15(22)21-14/h1-3,5-6,8-9,20H,4,7H2,(H,21,22)
InChIKeyIKDSJXUJDQZSPK-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.13
Rot. Bonds2

About 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione

6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione (PubChem CID 86342397) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione
PubChem CID86342397
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione
SMILESFC(F)(F)c1cccc(Nc2ccc3c(c2)CCC(=S)N3)c1
InChIInChI=1S/C16H13F3N2S/c17-16(18,19)11-2-1-3-12(9-11)20-13-5-6-14-10(8-13)4-7-15(22)21-14/h1-3,5-6,8-9,20H,4,7H2,(H,21,22)
InChIKeyIKDSJXUJDQZSPK-UHFFFAOYSA-N
XLogP5.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione?
The IUPAC name of 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione (CID 86342397) is 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione.
What is the SMILES notation for 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione?
The canonical SMILES for 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione is FC(F)(F)c1cccc(Nc2ccc3c(c2)CCC(=S)N3)c1.
What is the InChIKey of 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione?
The InChIKey is IKDSJXUJDQZSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c17-16(18,19)11-2-1-3-12(9-11)20-13-5-6-14-10(8-13)4-7-15(22)21-14/h1-3,5-6,8-9,20H,4,7H2,(H,21,22).
What are the key properties of 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione?
6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione has a molecular weight of 322.36 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)anilino]-3,4-dihydro-1H-quinoline-2-thione is sourced from PubChem (CID 86342397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).