2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3S — CID 79877446

IUPAC2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-7(8-3-4-8)19(2)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeySZLKNYAAYDDASQ-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.97
Rot. Bonds4

About 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877446) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877446
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-7(8-3-4-8)19(2)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeySZLKNYAAYDDASQ-UHFFFAOYSA-N
XLogP2.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877446) is 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is SZLKNYAAYDDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-7(8-3-4-8)19(2)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20).
What are the key properties of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 303.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).