2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide

C8H7F3N2OS — CID 24697236

IUPAC2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-3-5(7(12)15)1-2-13-6/h1-3H,4H2,(H2,12,15)
InChIKeyIQQGKOCHRMARGV-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.66
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide

2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide (PubChem CID 24697236) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide
PubChem CID24697236
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-3-5(7(12)15)1-2-13-6/h1-3H,4H2,(H2,12,15)
InChIKeyIQQGKOCHRMARGV-UHFFFAOYSA-N
XLogP1.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.66
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

2-[2-(dimethylamino)ethoxy]pyridine-4-carbothioamide
CID 61102474
2-(2-cyclobutylethoxy)pyridine-4-carbothioamide
CID 106201698
[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;dihydrochloride
CID 154617782
pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate
CID 75373401
2-(cyclohexylmethoxy)pyridine-4-carbothioamide
CID 62384097
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]acetic acid
CID 120519827
3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]propanoic acid
CID 120531851
2-pentan-2-yloxypyridine-4-carbothioamide
CID 102981810
[2-hydroxy-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]ethyl]urea
CID 168892458
2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-4-carbothioamide
CID 24692502
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
CID 43123431

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide (CID 24697236) is 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide is NC(=S)c1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide?
The InChIKey is IQQGKOCHRMARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-3-5(7(12)15)1-2-13-6/h1-3H,4H2,(H2,12,15).
What are the key properties of 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide?
2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide has a molecular weight of 236.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 24697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).