N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine

C15H17Br2NOS — CID 66054930

IUPACN-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(Br)cc1)c1occc1Br
InChIInChI=1S/C15H17Br2NOS/c1-2-8-18-14(15-13(17)7-9-19-15)10-20-12-5-3-11(16)4-6-12/h3-7,9,14,18H,2,8,10H2,1H3
InChIKeyGCQTYWQUPFWCBT-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.64
Rot. Bonds7

About N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine

N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine (PubChem CID 66054930) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine
PubChem CID66054930
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(Br)cc1)c1occc1Br
InChIInChI=1S/C15H17Br2NOS/c1-2-8-18-14(15-13(17)7-9-19-15)10-20-12-5-3-11(16)4-6-12/h3-7,9,14,18H,2,8,10H2,1H3
InChIKeyGCQTYWQUPFWCBT-UHFFFAOYSA-N
XLogP5.64
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromofuran-2-yl)-2-(4-chlorophenyl)sulfanylethyl]propan-1-amine
CID 66145552
1-(3-bromofuran-2-yl)-N-propylbut-3-en-1-amine
CID 116660927
1-(3-bromofuran-2-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072018
1-(3-bromofuran-2-yl)-3-ethoxy-N-propylpropan-1-amine
CID 105150455
N-[2-(4-bromophenyl)sulfanyl-1-(6-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 66056115
1-(3-bromofuran-2-yl)-N-ethyl-2-(3-fluorophenyl)sulfanylethanamine
CID 66072502
1-(3-bromofuran-2-yl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105150562
N-[1-(3-bromofuran-2-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 63943030
N-[2-(4-bromophenyl)sulfanyl-1-(4-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 66274003
1-(3-bromofuran-2-yl)-N-ethyl-2-propan-2-ylsulfanylethanamine
CID 65131664
N-[1-(3-bromofuran-2-yl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63944020
1-(3-bromofuran-2-yl)-2-(4-bromophenyl)-N-ethylethanamine
CID 63941856

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine (CID 66054930) is N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine is CCCNC(CSc1ccc(Br)cc1)c1occc1Br.
What is the InChIKey of N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine?
The InChIKey is GCQTYWQUPFWCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-2-8-18-14(15-13(17)7-9-19-15)10-20-12-5-3-11(16)4-6-12/h3-7,9,14,18H,2,8,10H2,1H3.
What are the key properties of N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine?
N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine has a molecular weight of 419.18 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromofuran-2-yl)-2-(4-bromophenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 66054930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).