2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H18F3N3OS — CID 79873633

IUPAC2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCN(c1nc(C(F)(F)F)ccc1C(N)=S)C(C)COC
InChIInChI=1S/C13H18F3N3OS/c1-4-19(8(2)7-20-3)12-9(11(17)21)5-6-10(18-12)13(14,15)16/h5-6,8H,4,7H2,1-3H3,(H2,17,21)
InChIKeyANKFFOWHKBRIGF-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.60
Rot. Bonds6

About 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79873633) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79873633
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCCN(c1nc(C(F)(F)F)ccc1C(N)=S)C(C)COC
InChIInChI=1S/C13H18F3N3OS/c1-4-19(8(2)7-20-3)12-9(11(17)21)5-6-10(18-12)13(14,15)16/h5-6,8H,4,7H2,1-3H3,(H2,17,21)
InChIKeyANKFFOWHKBRIGF-UHFFFAOYSA-N
XLogP2.60
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79873633) is 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is CCN(c1nc(C(F)(F)F)ccc1C(N)=S)C(C)COC.
What is the InChIKey of 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is ANKFFOWHKBRIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-4-19(8(2)7-20-3)12-9(11(17)21)5-6-10(18-12)13(14,15)16/h5-6,8H,4,7H2,1-3H3,(H2,17,21).
What are the key properties of 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 321.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-methoxypropan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79873633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).