2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H18F3N3S — CID 79877515

IUPAC2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C)C(C)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H18F3N3S/c1-7(2)8(3)19(4)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,1-4H3,(H2,17,20)
InChIKeyONBMPMTUQACNAL-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.22
Rot. Bonds4

About 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877515) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877515
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C)C(C)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H18F3N3S/c1-7(2)8(3)19(4)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,1-4H3,(H2,17,20)
InChIKeyONBMPMTUQACNAL-UHFFFAOYSA-N
XLogP3.22
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877446
2-[methyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869003
2-[butan-2-yl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868936
2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877516
2-[1-cyanopropan-2-yl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868712
6-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carbothioamide
CID 79877729
2-(2,3-dimethylbutylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877180
2-(2-methylpentan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877314
2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877115
2-(4-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876699
N'-hydroxy-2-[methyl(2-methylpropyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877254
2-[methyl(3,3,3-trifluoropropyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875830

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877515) is 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(C)C(C)N(C)c1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is ONBMPMTUQACNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-7(2)8(3)19(4)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,1-4H3,(H2,17,20).
What are the key properties of 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).