N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

C13H20Br2N2S — CID 113428364

IUPACN-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ncc(Br)cc1Br)SC
InChIInChI=1S/C13H20Br2N2S/c1-4-13(5-2,18-3)9-16-8-12-11(15)6-10(14)7-17-12/h6-7,16H,4-5,8-9H2,1-3H3
InChIKeyUDSLRVCLJMVFSS-UHFFFAOYSA-N
MW396.19 g/mol
LogP4.62
Rot. Bonds7

About N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (PubChem CID 113428364) has the molecular formula C13H20Br2N2S and a molecular weight of 396.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
PubChem CID113428364
Molecular FormulaC13H20Br2N2S
Molecular Weight396.19 g/mol
Exact Mass393.97
IUPAC NameN-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ncc(Br)cc1Br)SC
InChIInChI=1S/C13H20Br2N2S/c1-4-13(5-2,18-3)9-16-8-12-11(15)6-10(14)7-17-12/h6-7,16H,4-5,8-9H2,1-3H3
InChIKeyUDSLRVCLJMVFSS-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromopyridine-2-carbothioamide
CID 51063998
3-Bromopyridine-2-carbothioamide
CID 104310366
5-Bromo-2-(methyl(aminomethyl))pyridine
CID 24229777
(3-Bromopyridin-2-yl)methanamine
CID 46398142
(5-Bromopyridin-2-yl)methanamine
CID 49761678
(3-Bromopyridin-2-yl)methanamine hydrochloride
CID 66759718
1-(5-Bromo-4-methylpyridin-2-yl)methanamine
CID 53395579
1-(5-Bromo-3-methylpyridin-2-yl)ethan-1-amine
CID 84680763
1-(3-Bromo-5-methylpyridin-2-yl)ethan-1-amine
CID 129957757
1-(4-Bromo-5-methylpyridin-2-yl)methanamine dihydrobromide
CID 167723964
5-Bromo-2-methylsulfanylmethyl-pyridine
CID 115622354
N-[1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 21075887

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (CID 113428364) is N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is CCC(CC)(CNCc1ncc(Br)cc1Br)SC.
What is the InChIKey of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The InChIKey is UDSLRVCLJMVFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2N2S/c1-4-13(5-2,18-3)9-16-8-12-11(15)6-10(14)7-17-12/h6-7,16H,4-5,8-9H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine has a molecular weight of 396.19 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-pyridinyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113428364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).