2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C13H15F3N2OS — CID 66277185

IUPAC2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC(Oc1nc2c(cc1C(N)=S)CCCC2)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-7(13(14,15)16)19-12-9(11(17)20)6-8-4-2-3-5-10(8)18-12/h6-7H,2-5H2,1H3,(H2,17,20)
InChIKeySSQWCJMDFYZKHP-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.92
Rot. Bonds3

About 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 66277185) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID66277185
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC(Oc1nc2c(cc1C(N)=S)CCCC2)C(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c1-7(13(14,15)16)19-12-9(11(17)20)6-8-4-2-3-5-10(8)18-12/h6-7H,2-5H2,1H3,(H2,17,20)
InChIKeySSQWCJMDFYZKHP-UHFFFAOYSA-N
XLogP2.92
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 66277185) is 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CC(Oc1nc2c(cc1C(N)=S)CCCC2)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is SSQWCJMDFYZKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-7(13(14,15)16)19-12-9(11(17)20)6-8-4-2-3-5-10(8)18-12/h6-7H,2-5H2,1H3,(H2,17,20).
What are the key properties of 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 304.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 66277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).