1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine

C16H19BrN2S — CID 104811455

IUPAC1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(SCc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H19BrN2S/c1-3-18-12(2)13-4-8-16(9-5-13)20-11-15-7-6-14(17)10-19-15/h4-10,12,18H,3,11H2,1-2H3
InChIKeyARNDUDRLYKYFDV-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine

1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine (PubChem CID 104811455) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine
PubChem CID104811455
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(SCc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H19BrN2S/c1-3-18-12(2)13-4-8-16(9-5-13)20-11-15-7-6-14(17)10-19-15/h4-10,12,18H,3,11H2,1-2H3
InChIKeyARNDUDRLYKYFDV-UHFFFAOYSA-N
XLogP4.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]ethanol
CID 104811538
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]pyridine
CID 115622309
N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 104811524
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride
CID 45260658
N-ethyl-1-[4-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]ethanamine
CID 112644501
5-[(4-bromophenyl)sulfanylmethyl]-N-ethylpyrazin-2-amine
CID 103059893
1-[2-[(4-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 66055519
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332
1-(5-bromo-2-pyridinyl)-N-ethyl-3-methylhexan-2-amine
CID 105036427
N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine
CID 66153276
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine (CID 104811455) is 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(SCc2ccc(Br)cn2)cc1.
What is the InChIKey of 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is ARNDUDRLYKYFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-3-18-12(2)13-4-8-16(9-5-13)20-11-15-7-6-14(17)10-19-15/h4-10,12,18H,3,11H2,1-2H3.
What are the key properties of 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine?
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 351.31 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 104811455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).