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

C11H17BrN2S2 — CID 115380349

IUPAC2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESNCC(c1sccc1Br)N1CCCSCC1
InChIInChI=1S/C11H17BrN2S2/c12-9-2-6-16-11(9)10(8-13)14-3-1-5-15-7-4-14/h2,6,10H,1,3-5,7-8,13H2
InChIKeyZTGPKSDJBZVCHT-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.95
Rot. Bonds3

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

2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 115380349) has the molecular formula C11H17BrN2S2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID115380349
Molecular FormulaC11H17BrN2S2
Molecular Weight321.31 g/mol
Exact Mass320.00
IUPAC Name2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESNCC(c1sccc1Br)N1CCCSCC1
InChIInChI=1S/C11H17BrN2S2/c12-9-2-6-16-11(9)10(8-13)14-3-1-5-15-7-4-14/h2,6,10H,1,3-5,7-8,13H2
InChIKeyZTGPKSDJBZVCHT-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 115380425
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine
CID 115380278
2-(3-bromothiophen-2-yl)-2-(3-methylthiomorpholin-4-yl)ethanamine
CID 115380460
2-(3-bromothiophen-2-yl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanamine
CID 115380421
2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419378
2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 61419651
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 61419550
2-(3-bromothiophen-2-yl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)ethanamine
CID 115380442
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 64509496
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 61419553
2-pyrrolidin-1-yl-2-thiophen-2-ylethanamine
CID 3733262

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine (CID 115380349) is 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine is NCC(c1sccc1Br)N1CCCSCC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is ZTGPKSDJBZVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S2/c12-9-2-6-16-11(9)10(8-13)14-3-1-5-15-7-4-14/h2,6,10H,1,3-5,7-8,13H2.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine?
2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 321.31 g/mol, XLogP of 2.95, 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-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 115380349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).