2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H18F3N3S — CID 79877314

IUPAC2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCC(Nc1nc(C(F)(F)F)ccc1C(N)=S)C(C)C
InChIInChI=1S/C13H18F3N3S/c1-4-9(7(2)3)18-12-8(11(17)20)5-6-10(19-12)13(14,15)16/h5-7,9H,4H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyFOPKZTITVLGMSC-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.58
Rot. Bonds5

About 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877314) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877314
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCC(Nc1nc(C(F)(F)F)ccc1C(N)=S)C(C)C
InChIInChI=1S/C13H18F3N3S/c1-4-9(7(2)3)18-12-8(11(17)20)5-6-10(19-12)13(14,15)16/h5-7,9H,4H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyFOPKZTITVLGMSC-UHFFFAOYSA-N
XLogP3.58
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(2-methylpentan-3-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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877314) is 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is CCC(Nc1nc(C(F)(F)F)ccc1C(N)=S)C(C)C.
What is the InChIKey of 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is FOPKZTITVLGMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-4-9(7(2)3)18-12-8(11(17)20)5-6-10(19-12)13(14,15)16/h5-7,9H,4H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).