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

C12H20BrNS2 — CID 107167863

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNC(C)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNS2/c1-10(12-8-11(13)9-16-12)14-6-4-3-5-7-15-2/h8-10,14H,3-7H2,1-2H3
InChIKeyGMXRMAKXNJTDFL-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.69
Rot. Bonds8

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

N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine (PubChem CID 107167863) has the molecular formula C12H20BrNS2 and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine
PubChem CID107167863
Molecular FormulaC12H20BrNS2
Molecular Weight322.34 g/mol
Exact Mass321.02
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNC(C)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNS2/c1-10(12-8-11(13)9-16-12)14-6-4-3-5-7-15-2/h8-10,14H,3-7H2,1-2H3
InChIKeyGMXRMAKXNJTDFL-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107167150
N-[1-(4-bromothiophen-2-yl)ethyl]-4-imidazol-1-ylbutan-1-amine
CID 107167300
1-(4-bromothiophen-2-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 107167355
N-[(1R)-1-(4-bromothiophen-2-yl)ethyl]-3-(oxan-4-yloxy)propan-1-amine
CID 129403077
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
1-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-2-ol
CID 107167432
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
3-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-1-ol
CID 107167314
1-(4-bromothiophen-2-yl)-N-[2-(4-methylcyclohexyl)ethyl]ethanamine
CID 107354393
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
N-[1-(4-bromophenyl)propan-2-yl]-5-methylsulfanylpentan-1-amine
CID 103522476

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine (CID 107167863) is N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNC(C)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is GMXRMAKXNJTDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS2/c1-10(12-8-11(13)9-16-12)14-6-4-3-5-7-15-2/h8-10,14H,3-7H2,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 322.34 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 107167863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).