5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide

C11H12F3N3O2S — CID 63828156

IUPAC5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)NCCOCC(F)(F)F)nc1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)6-19-4-3-16-10(18)8-2-1-7(5-17-8)9(15)20/h1-2,5H,3-4,6H2,(H2,15,20)(H,16,18)
InChIKeyJXJSDSKBQPHADG-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.02
Rot. Bonds6

About 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide

5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide (PubChem CID 63828156) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
PubChem CID63828156
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)NCCOCC(F)(F)F)nc1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)6-19-4-3-16-10(18)8-2-1-7(5-17-8)9(15)20/h1-2,5H,3-4,6H2,(H2,15,20)(H,16,18)
InChIKeyJXJSDSKBQPHADG-UHFFFAOYSA-N
XLogP1.02
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
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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Related Compounds

5-hydrazinyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
CID 104642797
5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 63748322
6-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 66462180
5-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)pyridine-2-carboxamide
CID 106292859
5-carbamothioyl-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 63724231
5-carbamothioyl-N-(2-cyclopentylethyl)pyridine-2-carboxamide
CID 55230785
6-(2-but-3-enoxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 106406232
5-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 63749570
4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 63827528
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazine-2-carboxamide
CID 107375742
5-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylbutoxy)ethyl]pyridine-2-carboxamide
CID 77005365

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide (CID 63828156) is 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide is NC(=S)c1ccc(C(=O)NCCOCC(F)(F)F)nc1.
What is the InChIKey of 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide?
The InChIKey is JXJSDSKBQPHADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)6-19-4-3-16-10(18)8-2-1-7(5-17-8)9(15)20/h1-2,5H,3-4,6H2,(H2,15,20)(H,16,18).
What are the key properties of 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide?
5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide has a molecular weight of 307.30 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 63828156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).