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

C17H20BrNOS — CID 104652562

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline
SMILESCC(Nc1ccc(SC2CCCC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C17H20BrNOS/c1-12(16-10-11-17(18)20-16)19-13-6-8-15(9-7-13)21-14-4-2-3-5-14/h6-12,14,19H,2-5H2,1H3
InChIKeyMNRYEPBJMYCUMQ-UHFFFAOYSA-N
MW366.32 g/mol
LogP6.25
Rot. Bonds5

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

N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline (PubChem CID 104652562) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline
PubChem CID104652562
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline
SMILESCC(Nc1ccc(SC2CCCC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C17H20BrNOS/c1-12(16-10-11-17(18)20-16)19-13-6-8-15(9-7-13)21-14-4-2-3-5-14/h6-12,14,19H,2-5H2,1H3
InChIKeyMNRYEPBJMYCUMQ-UHFFFAOYSA-N
XLogP6.25
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-bromothiophen-2-yl)ethyl]-4-cyclopentylsulfanylaniline
CID 63445692
4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 43726338
N-[1-(5-bromofuran-2-yl)ethyl]-4-chloroaniline
CID 104652071
4-[1-(5-bromofuran-2-yl)ethylamino]phenol
CID 104652665
N-butan-2-yl-4-cyclopentylsulfanylaniline
CID 43726330
4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63991268
N-[1-(5-bromofuran-2-yl)ethyl]-4-ethylaniline
CID 113437452
4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile
CID 104652084
N-[1-(5-bromofuran-2-yl)ethyl]-4-[(dimethylamino)methyl]aniline
CID 104652692
N-[1-(5-bromofuran-2-yl)ethyl]cyclobutanamine
CID 104652955
4-cyclopentylsulfanyl-N-[1-(furan-2-yl)propan-2-yl]aniline
CID 63445560
1-bromo-4-cyclopentylsulfanylbenzene
CID 15728319

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline (CID 104652562) is N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline is CC(Nc1ccc(SC2CCCC2)cc1)c1ccc(Br)o1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
The InChIKey is MNRYEPBJMYCUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-12(16-10-11-17(18)20-16)19-13-6-8-15(9-7-13)21-14-4-2-3-5-14/h6-12,14,19H,2-5H2,1H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline?
N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline has a molecular weight of 366.32 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-4-cyclopentylsulfanylaniline is sourced from PubChem (CID 104652562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).