2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

C13H21BrN2OS2 — CID 66222934

IUPAC2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCC(C)(C)N
InChIInChI=1S/C13H21BrN2OS2/c1-4-16(7-10-5-6-11(14)19-10)12(17)8-18-9-13(2,3)15/h5-6H,4,7-9,15H2,1-3H3
InChIKeySKKXUEVQXAUWPY-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.33
Rot. Bonds7

About 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (PubChem CID 66222934) has the molecular formula C13H21BrN2OS2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
PubChem CID66222934
Molecular FormulaC13H21BrN2OS2
Molecular Weight365.36 g/mol
Exact Mass364.03
IUPAC Name2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCC(C)(C)N
InChIInChI=1S/C13H21BrN2OS2/c1-4-16(7-10-5-6-11(14)19-10)12(17)8-18-9-13(2,3)15/h5-6H,4,7-9,15H2,1-3H3
InChIKeySKKXUEVQXAUWPY-UHFFFAOYSA-N
XLogP3.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114964
N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682097
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
N-[(5-bromothiophen-2-yl)methyl]-3-(tert-butylamino)-N-ethylpropanamide
CID 54869367
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
2-(1-aminocyclopentyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 64685075
2-[1-(aminomethyl)cyclohexyl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 104677775

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The IUPAC name of 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (CID 66222934) is 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is CCN(Cc1ccc(Br)s1)C(=O)CSCC(C)(C)N.
What is the InChIKey of 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The InChIKey is SKKXUEVQXAUWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS2/c1-4-16(7-10-5-6-11(14)19-10)12(17)8-18-9-13(2,3)15/h5-6H,4,7-9,15H2,1-3H3.
What are the key properties of 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide has a molecular weight of 365.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is sourced from PubChem (CID 66222934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).