N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine

C11H18BrNS2 — CID 62578173

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
SMILESCC(C)(C)SCCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNS2/c1-11(2,3)15-5-4-13-7-10-6-9(12)8-14-10/h6,8,13H,4-5,7H2,1-3H3
InChIKeyCDDFVCKYNWXDCI-UHFFFAOYSA-N
MW308.31 g/mol
LogP4.13
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine (PubChem CID 62578173) 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-tert-butylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
PubChem CID62578173
Molecular FormulaC11H18BrNS2
Molecular Weight308.31 g/mol
Exact Mass307.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
SMILESCC(C)(C)SCCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNS2/c1-11(2,3)15-5-4-13-7-10-6-9(12)8-14-10/h6,8,13H,4-5,7H2,1-3H3
InChIKeyCDDFVCKYNWXDCI-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
CID 115614482
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092254
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
5-bromo-N-[(4-bromothiophen-2-yl)methyl]pentan-1-amine
CID 107320315
N-[(4-bromothiophen-2-yl)methyl]-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106925785
N-[(4-bromothiophen-2-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 28833335

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine (CID 62578173) is N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine is CC(C)(C)SCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine?
The InChIKey is CDDFVCKYNWXDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNS2/c1-11(2,3)15-5-4-13-7-10-6-9(12)8-14-10/h6,8,13H,4-5,7H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine has a molecular weight of 308.31 g/mol, XLogP of 4.13, 5 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-tert-butylsulfanylethanamine is sourced from PubChem (CID 62578173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).