3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide

C13H11F3N2OS — CID 103369087

IUPAC3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide
SMILESNC(=S)C(COc1cccc2cccnc12)C(F)(F)F
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)9(12(17)20)7-19-10-5-1-3-8-4-2-6-18-11(8)10/h1-6,9H,7H2,(H2,17,20)
InChIKeyPTWJSAHEUARJIR-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.08
Rot. Bonds4

About 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide

3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide (PubChem CID 103369087) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide
PubChem CID103369087
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide
SMILESNC(=S)C(COc1cccc2cccnc12)C(F)(F)F
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)9(12(17)20)7-19-10-5-1-3-8-4-2-6-18-11(8)10/h1-6,9H,7H2,(H2,17,20)
InChIKeyPTWJSAHEUARJIR-UHFFFAOYSA-N
XLogP3.08
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2,2,2-trifluoroethoxy)quinoline
CID 70258854
3-(quinolin-8-yloxymethyl)pyridine-2-carbothioamide
CID 62895650
2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
CID 103369023
2-(methylamino)-3-quinolin-8-yloxypropan-1-ol
CID 64803231
4,4,4-trifluoro-3-quinolin-8-yloxybutanoic acid
CID 63073292
2-quinolin-8-yloxyethanamine
CID 17174906
8-(chloromethoxy)quinoline
CID 79531226
2-ethoxy-3-quinolin-8-yloxypropan-1-amine
CID 63070438
1-amino-2-methyl-4-quinolin-8-yloxybutan-2-ol
CID 64815238
2-(ethylamino)-3-quinolin-8-yloxypropan-1-ol
CID 64805310
1-amino-2-methyl-5-quinolin-8-yloxypentan-2-ol
CID 64815036
3-N,3-N-dimethyl-4-quinolin-8-yloxybutane-1,3-diamine
CID 112501008

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide (CID 103369087) is 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide is NC(=S)C(COc1cccc2cccnc12)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide?
The InChIKey is PTWJSAHEUARJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c14-13(15,16)9(12(17)20)7-19-10-5-1-3-8-4-2-6-18-11(8)10/h1-6,9H,7H2,(H2,17,20).
What are the key properties of 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide?
3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide has a molecular weight of 300.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(quinolin-8-yloxymethyl)propanethioamide is sourced from PubChem (CID 103369087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).