1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine

C13H15BrN2S2 — CID 82969989

IUPAC1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1Sc1nccs1
InChIInChI=1S/C13H15BrN2S2/c1-3-15-9(2)11-8-10(14)4-5-12(11)18-13-16-6-7-17-13/h4-9,15H,3H2,1-2H3
InChIKeyCQEKBAOTVHJVQD-UHFFFAOYSA-N
MW343.32 g/mol
LogP4.73
Rot. Bonds5

About 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine

1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine (PubChem CID 82969989) has the molecular formula C13H15BrN2S2 and a molecular weight of 343.32 g/mol. Its IUPAC name is 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
PubChem CID82969989
Molecular FormulaC13H15BrN2S2
Molecular Weight343.32 g/mol
Exact Mass341.99
IUPAC Name1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1Sc1nccs1
InChIInChI=1S/C13H15BrN2S2/c1-3-15-9(2)11-8-10(14)4-5-12(11)18-13-16-6-7-17-13/h4-9,15H,3H2,1-2H3
InChIKeyCQEKBAOTVHJVQD-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)propan-2-amine
CID 121588895
1-(5-bromo-2-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 55013727
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 55013866
N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 55084455
N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 55238694
N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55238696
1-(3-bromo-4-fluorophenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
CID 55259309
N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 56791575
1-(5-bromo-2-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 60960734
1-(3-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 60961155
1-[5-Fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 61220081
1-[2-Fluoro-6-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 61220267

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine (CID 82969989) is 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine is CCNC(C)c1cc(Br)ccc1Sc1nccs1.
What is the InChIKey of 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The InChIKey is CQEKBAOTVHJVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S2/c1-3-15-9(2)11-8-10(14)4-5-12(11)18-13-16-6-7-17-13/h4-9,15H,3H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine has a molecular weight of 343.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82969989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).