N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline

C17H20BrNS2 — CID 63445692

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline
SMILESCC(Nc1ccc(SC2CCCC2)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H20BrNS2/c1-12(16-10-11-17(18)21-16)19-13-6-8-15(9-7-13)20-14-4-2-3-5-14/h6-12,14,19H,2-5H2,1H3
InChIKeyVXGPNUBSCVEMLT-UHFFFAOYSA-N
MW382.39 g/mol
LogP6.72
Rot. Bonds5

About N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline

N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline (PubChem CID 63445692) has the molecular formula C17H20BrNS2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline
PubChem CID63445692
Molecular FormulaC17H20BrNS2
Molecular Weight382.39 g/mol
Exact Mass381.02
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline
SMILESCC(Nc1ccc(SC2CCCC2)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H20BrNS2/c1-12(16-10-11-17(18)21-16)19-13-6-8-15(9-7-13)20-14-4-2-3-5-14/h6-12,14,19H,2-5H2,1H3
InChIKeyVXGPNUBSCVEMLT-UHFFFAOYSA-N
XLogP6.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline (CID 63445692) is N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline is CC(Nc1ccc(SC2CCCC2)cc1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
The InChIKey is VXGPNUBSCVEMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS2/c1-12(16-10-11-17(18)21-16)19-13-6-8-15(9-7-13)20-14-4-2-3-5-14/h6-12,14,19H,2-5H2,1H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline has a molecular weight of 382.39 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline is sourced from PubChem (CID 63445692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).