1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine

C13H16BrNOS2 — CID 114000683

IUPAC1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1ccoc1C)c1cc(Br)cs1
InChIInChI=1S/C13H16BrNOS2/c1-3-10(15)13(12-6-9(14)7-17-12)18-11-4-5-16-8(11)2/h4-7,10,13H,3,15H2,1-2H3
InChIKeyNHPLMQJCWQXJAT-UHFFFAOYSA-N
MW346.32 g/mol
LogP4.98
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine

1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine (PubChem CID 114000683) has the molecular formula C13H16BrNOS2 and a molecular weight of 346.32 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
PubChem CID114000683
Molecular FormulaC13H16BrNOS2
Molecular Weight346.32 g/mol
Exact Mass344.99
IUPAC Name1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1ccoc1C)c1cc(Br)cs1
InChIInChI=1S/C13H16BrNOS2/c1-3-10(15)13(12-6-9(14)7-17-12)18-11-4-5-16-8(11)2/h4-7,10,13H,3,15H2,1-2H3
InChIKeyNHPLMQJCWQXJAT-UHFFFAOYSA-N
XLogP4.98
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine (CID 114000683) is 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine is CCC(N)C(Sc1ccoc1C)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
The InChIKey is NHPLMQJCWQXJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS2/c1-3-10(15)13(12-6-9(14)7-17-12)18-11-4-5-16-8(11)2/h4-7,10,13H,3,15H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine?
1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine has a molecular weight of 346.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine is sourced from PubChem (CID 114000683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).