2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

C11H8F3N5S — CID 107588820

IUPAC2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1Nc1cncnc1
InChIInChI=1S/C11H8F3N5S/c12-11(13,14)8-2-1-7(9(15)20)10(19-8)18-6-3-16-5-17-4-6/h1-5H,(H2,15,20)(H,18,19)
InChIKeyJNEIHUQNNOYPTE-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.27
Rot. Bonds3

About 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 107588820) has the molecular formula C11H8F3N5S and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID107588820
Molecular FormulaC11H8F3N5S
Molecular Weight299.28 g/mol
Exact Mass299.05
IUPAC Name2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1Nc1cncnc1
InChIInChI=1S/C11H8F3N5S/c12-11(13,14)8-2-1-7(9(15)20)10(19-8)18-6-3-16-5-17-4-6/h1-5H,(H2,15,20)(H,18,19)
InChIKeyJNEIHUQNNOYPTE-UHFFFAOYSA-N
XLogP2.27
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 107588820) is 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1Nc1cncnc1.
What is the InChIKey of 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is JNEIHUQNNOYPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5S/c12-11(13,14)8-2-1-7(9(15)20)10(19-8)18-6-3-16-5-17-4-6/h1-5H,(H2,15,20)(H,18,19).
What are the key properties of 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 299.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-5-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 107588820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).