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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
CID 79877179
2-[(1-methylpyrazol-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877653
2-[(2-methylpyrazol-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876702
2-[(2-methylcyclopropyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877582
2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877314
2-(2,3-dimethylbutylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877180
2-(4-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876699
6-methyl-2-[4-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63519561
2-(hexan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877381
2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877316
2-(2-bicyclo[2.2.1]heptanylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79874112
2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877113

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).