ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate

C15H17BrN2O2S — CID 107167756

IUPACethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C15H17BrN2O2S/c1-3-20-15(19)18-13-6-4-12(5-7-13)17-10(2)14-8-11(16)9-21-14/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKeyNAWMIQYYAPYTDX-UHFFFAOYSA-N
MW369.28 g/mol
LogP5.25
Rot. Bonds5

About ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate

ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate (PubChem CID 107167756) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
PubChem CID107167756
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Nameethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C15H17BrN2O2S/c1-3-20-15(19)18-13-6-4-12(5-7-13)17-10(2)14-8-11(16)9-21-14/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKeyNAWMIQYYAPYTDX-UHFFFAOYSA-N
XLogP5.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.28
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate
CID 107354022
N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
CID 107354355
ethyl N-[4-(3-methylbutan-2-ylamino)phenyl]carbamate
CID 43703972
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-chlorobenzamide
CID 107354091
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
CID 107353898
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
3-[1-(4-bromothiophen-2-yl)ethylamino]-N-ethylbenzamide
CID 107167773
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate (CID 107167756) is ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC(C)c2cc(Br)cs2)cc1.
What is the InChIKey of ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
The InChIKey is NAWMIQYYAPYTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-3-20-15(19)18-13-6-4-12(5-7-13)17-10(2)14-8-11(16)9-21-14/h4-10,17H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate?
ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate has a molecular weight of 369.28 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate is sourced from PubChem (CID 107167756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).