3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide

C12H15BrF3N3S — CID 106795812

IUPAC3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3N3S/c1-3-19(6-7(2)10(17)20)11-9(12(14,15)16)4-8(13)5-18-11/h4-5,7H,3,6H2,1-2H3,(H2,17,20)
InChIKeyMWYFIYBSZOGJPS-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.61
Rot. Bonds5

About 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide

3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide (PubChem CID 106795812) has the molecular formula C12H15BrF3N3S and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide
PubChem CID106795812
Molecular FormulaC12H15BrF3N3S
Molecular Weight370.24 g/mol
Exact Mass369.01
IUPAC Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3N3S/c1-3-19(6-7(2)10(17)20)11-9(12(14,15)16)4-8(13)5-18-11/h4-5,7H,3,6H2,1-2H3,(H2,17,20)
InChIKeyMWYFIYBSZOGJPS-UHFFFAOYSA-N
XLogP3.61
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.61
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

3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
CID 106795818
5-bromo-N-ethyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796659
5-bromo-2-N-ethyl-2-N-(2-methylbutyl)pyridine-2,3-diamine
CID 79478026
N'-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 106795791
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 106797206
3-[ethyl-(5-methylpyridazin-3-yl)amino]-2-methylpropanethioamide
CID 106549298
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid
CID 62852767
3-[ethyl-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)amino]-2-methylpropanethioamide
CID 104730009
3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide
CID 79712666
3-[(3-bromo-5-methyl-2-pyridinyl)-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 105366621
3-(N-ethylanilino)-2-methylpropanethioamide
CID 43367738
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide (CID 106795812) is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)c1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide?
The InChIKey is MWYFIYBSZOGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3S/c1-3-19(6-7(2)10(17)20)11-9(12(14,15)16)4-8(13)5-18-11/h4-5,7H,3,6H2,1-2H3,(H2,17,20).
What are the key properties of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide?
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide has a molecular weight of 370.24 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 106795812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).