2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C11H14F3N3O2S — CID 79877516

IUPAC2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N(CCO)CCO
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8-2-1-7(9(15)20)10(16-8)17(3-5-18)4-6-19/h1-2,18-19H,3-6H2,(H2,15,20)
InChIKeyQUAXZOXSFUYLTF-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.53
Rot. Bonds6

About 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877516) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877516
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N(CCO)CCO
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8-2-1-7(9(15)20)10(16-8)17(3-5-18)4-6-19/h1-2,18-19H,3-6H2,(H2,15,20)
InChIKeyQUAXZOXSFUYLTF-UHFFFAOYSA-N
XLogP0.53
TPSA82.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877386
2-[methyl(3-methylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877515
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
2-[2-hydroxyethyl(propyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79034050
6-(trifluoromethyl)-2-(3,3,3-trifluoropropylamino)pyridine-3-carbothioamide
CID 79877179
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 107479884
2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877446
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875332
2-[2-hydroxyethyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877260
2-[methyl(3,3,3-trifluoropropyl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875830
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
2-[methyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869003

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877516) is 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is QUAXZOXSFUYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)8-2-1-7(9(15)20)10(16-8)17(3-5-18)4-6-19/h1-2,18-19H,3-6H2,(H2,15,20).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 309.31 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).