N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine

C11H18BrNS2 — CID 62578187

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
SMILESCCC(C)SCCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNS2/c1-3-9(2)14-5-4-13-7-11-6-10(12)8-15-11/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyKQDNTRFONZSLEX-UHFFFAOYSA-N
MW308.31 g/mol
LogP4.13
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine (PubChem CID 62578187) has the molecular formula C11H18BrNS2 and a molecular weight of 308.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
PubChem CID62578187
Molecular FormulaC11H18BrNS2
Molecular Weight308.31 g/mol
Exact Mass307.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
SMILESCCC(C)SCCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNS2/c1-3-9(2)14-5-4-13-7-11-6-10(12)8-15-11/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyKQDNTRFONZSLEX-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 54.13
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-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092254
N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
CID 107668574

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine (CID 62578187) is N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine is CCC(C)SCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine?
The InChIKey is KQDNTRFONZSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNS2/c1-3-9(2)14-5-4-13-7-11-6-10(12)8-15-11/h6,8-9,13H,3-5,7H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine has a molecular weight of 308.31 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine is sourced from PubChem (CID 62578187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).