2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

C13H21BrN2S2 — CID 107453920

IUPAC2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2sccc2Br)CCS1
InChIInChI=1S/C13H21BrN2S2/c1-13(2)4-5-16(6-8-18-13)11(9-15)12-10(14)3-7-17-12/h3,7,11H,4-6,8-9,15H2,1-2H3
InChIKeyUMSQAITWRALNST-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.73
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (PubChem CID 107453920) has the molecular formula C13H21BrN2S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
PubChem CID107453920
Molecular FormulaC13H21BrN2S2
Molecular Weight349.36 g/mol
Exact Mass348.03
IUPAC Name2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2sccc2Br)CCS1
InChIInChI=1S/C13H21BrN2S2/c1-13(2)4-5-16(6-8-18-13)11(9-15)12-10(14)3-7-17-12/h3,7,11H,4-6,8-9,15H2,1-2H3
InChIKeyUMSQAITWRALNST-UHFFFAOYSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (CID 107453920) is 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is CC1(C)CCN(C(CN)c2sccc2Br)CCS1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is UMSQAITWRALNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S2/c1-13(2)4-5-16(6-8-18-13)11(9-15)12-10(14)3-7-17-12/h3,7,11H,4-6,8-9,15H2,1-2H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 349.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 107453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).