2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide

C14H13F3N2OS — CID 82782352

IUPAC2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide
SMILESNC(=S)c1cc2ccccc2nc1OCCCC(F)(F)F
InChIInChI=1S/C14H13F3N2OS/c15-14(16,17)6-3-7-20-13-10(12(18)21)8-9-4-1-2-5-11(9)19-13/h1-2,4-5,8H,3,6-7H2,(H2,18,21)
InChIKeyKTJXPUJTUPMOIZ-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.59
Rot. Bonds5

About 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide

2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide (PubChem CID 82782352) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide
PubChem CID82782352
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide
SMILESNC(=S)c1cc2ccccc2nc1OCCCC(F)(F)F
InChIInChI=1S/C14H13F3N2OS/c15-14(16,17)6-3-7-20-13-10(12(18)21)8-9-4-1-2-5-11(9)19-13/h1-2,4-5,8H,3,6-7H2,(H2,18,21)
InChIKeyKTJXPUJTUPMOIZ-UHFFFAOYSA-N
XLogP3.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide
CID 115942067
2-(4,4,4-trifluorobutoxy)quinoline-4-carbothioamide
CID 82783382
N'-hydroxy-2-(2,2,2-trifluoroethoxy)quinoline-3-carboximidamide
CID 77025099
2-(2-cyclopropylethoxy)quinoline-3-carboximidamide
CID 106202032
2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 82954112
acridine-1-carbothioamide
CID 154008733
2-(cyclopropylmethoxy)quinoline-3-carboxamide
CID 154066265
N'-hydroxy-6-methyl-2-(4,4,4-trifluorobutoxy)pyridine-3-carboximidamide
CID 82788948
2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide
CID 104761836
2-(2,2-difluoroethoxy)quinoline-3-carboximidamide
CID 82005292
4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid
CID 82781639
2-(2-hydroxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877386

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide?
The IUPAC name of 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide (CID 82782352) is 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide?
The canonical SMILES for 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide is NC(=S)c1cc2ccccc2nc1OCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide?
The InChIKey is KTJXPUJTUPMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c15-14(16,17)6-3-7-20-13-10(12(18)21)8-9-4-1-2-5-11(9)19-13/h1-2,4-5,8H,3,6-7H2,(H2,18,21).
What are the key properties of 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide?
2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide has a molecular weight of 314.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide is sourced from PubChem (CID 82782352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).