N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline

C16H18BrNS2 — CID 43737743

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline
SMILESBrc1ccc(CNc2ccccc2SC2CCCC2)s1
InChIInChI=1S/C16H18BrNS2/c17-16-10-9-13(20-16)11-18-14-7-3-4-8-15(14)19-12-5-1-2-6-12/h3-4,7-10,12,18H,1-2,5-6,11H2
InChIKeyKLRUOJJSCQDXRE-UHFFFAOYSA-N
MW368.37 g/mol
LogP6.16
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline

N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline (PubChem CID 43737743) has the molecular formula C16H18BrNS2 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline
PubChem CID43737743
Molecular FormulaC16H18BrNS2
Molecular Weight368.37 g/mol
Exact Mass367.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline
SMILESBrc1ccc(CNc2ccccc2SC2CCCC2)s1
InChIInChI=1S/C16H18BrNS2/c17-16-10-9-13(20-16)11-18-14-7-3-4-8-15(14)19-12-5-1-2-6-12/h3-4,7-10,12,18H,1-2,5-6,11H2
InChIKeyKLRUOJJSCQDXRE-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.37
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline (CID 43737743) is N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline is Brc1ccc(CNc2ccccc2SC2CCCC2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline?
The InChIKey is KLRUOJJSCQDXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS2/c17-16-10-9-13(20-16)11-18-14-7-3-4-8-15(14)19-12-5-1-2-6-12/h3-4,7-10,12,18H,1-2,5-6,11H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline?
N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline has a molecular weight of 368.37 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline is sourced from PubChem (CID 43737743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).