2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide

C11H13F3N2O2S — CID 107017891

IUPAC2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)7-18-6-2-5-16-4-1-3-8(9(15)19)10(16)17/h1,3-4H,2,5-7H2,(H2,15,19)
InChIKeyHDFDNAMKSLEBIZ-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.45
Rot. Bonds6

About 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide

2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide (PubChem CID 107017891) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide
PubChem CID107017891
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)7-18-6-2-5-16-4-1-3-8(9(15)19)10(16)17/h1,3-4H,2,5-7H2,(H2,15,19)
InChIKeyHDFDNAMKSLEBIZ-UHFFFAOYSA-N
XLogP1.45
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide (CID 107017891) is 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide is NC(=S)c1cccn(CCCOCC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide?
The InChIKey is HDFDNAMKSLEBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c12-11(13,14)7-18-6-2-5-16-4-1-3-8(9(15)19)10(16)17/h1,3-4H,2,5-7H2,(H2,15,19).
What are the key properties of 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide?
2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide has a molecular weight of 294.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carbothioamide is sourced from PubChem (CID 107017891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).