methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate

C11H11F3N2O3S — CID 54373048

IUPACmethyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1OC(=S)N(C)C
InChIInChI=1S/C11H11F3N2O3S/c1-16(2)10(20)19-8-6(9(17)18-3)4-5-7(15-8)11(12,13)14/h4-5H,1-3H3
InChIKeyUUOICDIGHURNMW-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 54373048) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID54373048
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Namemethyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1OC(=S)N(C)C
InChIInChI=1S/C11H11F3N2O3S/c1-16(2)10(20)19-8-6(9(17)18-3)4-5-7(15-8)11(12,13)14/h4-5H,1-3H3
InChIKeyUUOICDIGHURNMW-UHFFFAOYSA-N
XLogP2.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
methyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523844
methyl 2-(2-methylpropanoyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166454638
methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 170542163
2-[2-(dimethylamino)-2-methylpropoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79876340
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169434452
2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875156
2-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875486
ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
CID 142024449
methyl 2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134633894
methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 23109792

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 54373048) is methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1OC(=S)N(C)C.
What is the InChIKey of methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UUOICDIGHURNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-16(2)10(20)19-8-6(9(17)18-3)4-5-7(15-8)11(12,13)14/h4-5H,1-3H3.
What are the key properties of methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 308.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylcarbamothioyloxy)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 54373048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).