N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline

C13H14BrNS2 — CID 43759216

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)c2sccc2Br)cc1
InChIInChI=1S/C13H14BrNS2/c1-9(13-12(14)7-8-17-13)15-10-3-5-11(16-2)6-4-10/h3-9,15H,1-2H3
InChIKeyWAQIBTVMEICJCQ-UHFFFAOYSA-N
MW328.30 g/mol
LogP5.41
Rot. Bonds4

About N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline

N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline (PubChem CID 43759216) has the molecular formula C13H14BrNS2 and a molecular weight of 328.30 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
PubChem CID43759216
Molecular FormulaC13H14BrNS2
Molecular Weight328.30 g/mol
Exact Mass326.98
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)c2sccc2Br)cc1
InChIInChI=1S/C13H14BrNS2/c1-9(13-12(14)7-8-17-13)15-10-3-5-11(16-2)6-4-10/h3-9,15H,1-2H3
InChIKeyWAQIBTVMEICJCQ-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.30
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 43761452
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
CID 43781120
N-[4-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]propanamide
CID 43786026
4-[1-(3-bromothiophen-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43780736
2-[4-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]-N-ethylacetamide
CID 43789468
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
5-[1-(3-bromothiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 54866057
3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782
5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
CID 43766297
N-[1-(3-bromothiophen-2-yl)ethyl]-1H-indol-5-amine
CID 43768700

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline (CID 43759216) is N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline is CSc1ccc(NC(C)c2sccc2Br)cc1.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline?
The InChIKey is WAQIBTVMEICJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS2/c1-9(13-12(14)7-8-17-13)15-10-3-5-11(16-2)6-4-10/h3-9,15H,1-2H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline has a molecular weight of 328.30 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43759216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).