1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine

C13H16BrN3S — CID 114069610

IUPAC1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ncc[nH]2)cc1Br
InChIInChI=1S/C13H16BrN3S/c1-3-15-9(2)11-5-4-10(8-12(11)14)18-13-16-6-7-17-13/h4-9,15H,3H2,1-2H3,(H,16,17)
InChIKeyUQMRMUATCBSQMB-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.99
Rot. Bonds5

About 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine

1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine (PubChem CID 114069610) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
PubChem CID114069610
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ncc[nH]2)cc1Br
InChIInChI=1S/C13H16BrN3S/c1-3-15-9(2)11-5-4-10(8-12(11)14)18-13-16-6-7-17-13/h4-9,15H,3H2,1-2H3,(H,16,17)
InChIKeyUQMRMUATCBSQMB-UHFFFAOYSA-N
XLogP3.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061136
1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]-N-ethylethanamine
CID 114069303
N-ethyl-1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 107780572
1-[4-(1H-imidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 107783602
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine
CID 21482783
5-(1H-imidazol-2-ylsulfanyl)-2-methylaniline
CID 107779352
[4-(1H-imidazol-2-ylsulfanyl)-2-methylphenyl]methanol
CID 107783398
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)pentan-2-amine
CID 107784010
(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
CID 107780579
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-3-methyl-1-phenylbutan-1-amine
CID 107784066
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 107783914

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine (CID 114069610) is 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Sc2ncc[nH]2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The InChIKey is UQMRMUATCBSQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-15-9(2)11-5-4-10(8-12(11)14)18-13-16-6-7-17-13/h4-9,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine has a molecular weight of 326.26 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 114069610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).