3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide

C11H13BrF3N3S — CID 106795818

IUPAC3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N3S/c1-6(3-9(16)19)18(2)10-8(11(13,14)15)4-7(12)5-17-10/h4-6H,3H2,1-2H3,(H2,16,19)
InChIKeyUMAZBJRRWBOULG-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.36
Rot. Bonds4

About 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide

3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide (PubChem CID 106795818) has the molecular formula C11H13BrF3N3S and a molecular weight of 356.21 g/mol. Its IUPAC name is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
PubChem CID106795818
Molecular FormulaC11H13BrF3N3S
Molecular Weight356.21 g/mol
Exact Mass355.00
IUPAC Name3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N3S/c1-6(3-9(16)19)18(2)10-8(11(13,14)15)4-7(12)5-17-10/h4-6H,3H2,1-2H3,(H2,16,19)
InChIKeyUMAZBJRRWBOULG-UHFFFAOYSA-N
XLogP3.36
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.36
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]-ethylamino]-2-methylpropanethioamide
CID 106795812
1-[[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]cyclopentan-1-ol
CID 106796746
3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
CID 106875298
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 106797206
N-[2-(aminomethyl)cyclopentyl]-5-bromo-N-methyl-3-(trifluoromethyl)pyridin-2-amine
CID 106796576
3-[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]butanethioamide
CID 114045573
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]propanenitrile
CID 106795797
3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
CID 104797303
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]cyclohexan-1-ol
CID 106796748
3-[methyl-(5-methylpyridazin-3-yl)amino]butanethioamide
CID 106549306
N'-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 106795791
5-bromo-2-(2-methylpropoxy)-3-(trifluoromethyl)pyridine
CID 134128575

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide?
The IUPAC name of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide (CID 106795818) is 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide.
What is the SMILES notation for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide?
The canonical SMILES for 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide is CC(CC(N)=S)N(C)c1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide?
The InChIKey is UMAZBJRRWBOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3S/c1-6(3-9(16)19)18(2)10-8(11(13,14)15)4-7(12)5-17-10/h4-6H,3H2,1-2H3,(H2,16,19).
What are the key properties of 3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide?
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide has a molecular weight of 356.21 g/mol, XLogP of 3.36, 4 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]-methylamino]butanethioamide is sourced from PubChem (CID 106795818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).