6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide

C10H9F6N3S — CID 79877179

IUPAC6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NCCC(F)(F)F
InChIInChI=1S/C10H9F6N3S/c11-9(12,13)3-4-18-8-5(7(17)20)1-2-6(19-8)10(14,15)16/h1-2H,3-4H2,(H2,17,20)(H,18,19)
InChIKeyJLYKYRZVYQAUEQ-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.10
Rot. Bonds4

About 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide

6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide (PubChem CID 79877179) has the molecular formula C10H9F6N3S and a molecular weight of 317.26 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
PubChem CID79877179
Molecular FormulaC10H9F6N3S
Molecular Weight317.26 g/mol
Exact Mass317.04
IUPAC Name6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NCCC(F)(F)F
InChIInChI=1S/C10H9F6N3S/c11-9(12,13)3-4-18-8-5(7(17)20)1-2-6(19-8)10(14,15)16/h1-2H,3-4H2,(H2,17,20)(H,18,19)
InChIKeyJLYKYRZVYQAUEQ-UHFFFAOYSA-N
XLogP3.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide?
The IUPAC name of 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide (CID 79877179) is 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1NCCC(F)(F)F.
What is the InChIKey of 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide?
The InChIKey is JLYKYRZVYQAUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N3S/c11-9(12,13)3-4-18-8-5(7(17)20)1-2-6(19-8)10(14,15)16/h1-2H,3-4H2,(H2,17,20)(H,18,19).
What are the key properties of 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide?
6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide has a molecular weight of 317.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 79877179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).