2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

C12H19BrN2OS2 — CID 66220672

IUPAC2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCC(C)N
InChIInChI=1S/C12H19BrN2OS2/c1-3-15(6-10-4-5-11(13)18-10)12(16)8-17-7-9(2)14/h4-5,9H,3,6-8,14H2,1-2H3
InChIKeyBOFDNAFDMYGBHV-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.94
Rot. Bonds7

About 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (PubChem CID 66220672) has the molecular formula C12H19BrN2OS2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
PubChem CID66220672
Molecular FormulaC12H19BrN2OS2
Molecular Weight351.34 g/mol
Exact Mass350.01
IUPAC Name2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCC(C)N
InChIInChI=1S/C12H19BrN2OS2/c1-3-15(6-10-4-5-11(13)18-10)12(16)8-17-7-9(2)14/h4-5,9H,3,6-8,14H2,1-2H3
InChIKeyBOFDNAFDMYGBHV-UHFFFAOYSA-N
XLogP2.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682097
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66222934
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114964
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
(2R)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-methylpentanamide
CID 93367998
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methoxypropanamide
CID 81082576
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The IUPAC name of 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (CID 66220672) is 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is CCN(Cc1ccc(Br)s1)C(=O)CSCC(C)N.
What is the InChIKey of 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The InChIKey is BOFDNAFDMYGBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS2/c1-3-15(6-10-4-5-11(13)18-10)12(16)8-17-7-9(2)14/h4-5,9H,3,6-8,14H2,1-2H3.
What are the key properties of 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide has a molecular weight of 351.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is sourced from PubChem (CID 66220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).