2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine

C17H21BrN2S — CID 64629634

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine
SMILESCCNC(CSc1ccc(Br)cn1)c1cc(C)ccc1C
InChIInChI=1S/C17H21BrN2S/c1-4-19-16(15-9-12(2)5-6-13(15)3)11-21-17-8-7-14(18)10-20-17/h5-10,16,19H,4,11H2,1-3H3
InChIKeyJBIBEPALUFHPSI-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.90
Rot. Bonds6

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine

2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine (PubChem CID 64629634) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine
PubChem CID64629634
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine
SMILESCCNC(CSc1ccc(Br)cn1)c1cc(C)ccc1C
InChIInChI=1S/C17H21BrN2S/c1-4-19-16(15-9-12(2)5-6-13(15)3)11-21-17-8-7-14(18)10-20-17/h5-10,16,19H,4,11H2,1-3H3
InChIKeyJBIBEPALUFHPSI-UHFFFAOYSA-N
XLogP4.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine (CID 64629634) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine is CCNC(CSc1ccc(Br)cn1)c1cc(C)ccc1C.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine?
The InChIKey is JBIBEPALUFHPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-4-19-16(15-9-12(2)5-6-13(15)3)11-21-17-8-7-14(18)10-20-17/h5-10,16,19H,4,11H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine?
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine has a molecular weight of 365.34 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2,5-dimethylphenyl)-N-ethylethanamine is sourced from PubChem (CID 64629634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).