2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

C12H19BrN2OS2 — CID 66218074

IUPAC2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCCCN
InChIInChI=1S/C12H19BrN2OS2/c1-2-15(8-10-4-5-11(13)18-10)12(16)9-17-7-3-6-14/h4-5H,2-3,6-9,14H2,1H3
InChIKeyVWWFBZNQYHIYSU-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.94
Rot. Bonds8

About 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide

2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (PubChem CID 66218074) has the molecular formula C12H19BrN2OS2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
PubChem CID66218074
Molecular FormulaC12H19BrN2OS2
Molecular Weight351.34 g/mol
Exact Mass350.01
IUPAC Name2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCCCN
InChIInChI=1S/C12H19BrN2OS2/c1-2-15(8-10-4-5-11(13)18-10)12(16)9-17-7-3-6-14/h4-5H,2-3,6-9,14H2,1H3
InChIKeyVWWFBZNQYHIYSU-UHFFFAOYSA-N
XLogP2.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114964
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66222934
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672
N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682097
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 62063076
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 61114497
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The IUPAC name of 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide (CID 66218074) is 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is CCN(Cc1ccc(Br)s1)C(=O)CSCCCN.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
The InChIKey is VWWFBZNQYHIYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS2/c1-2-15(8-10-4-5-11(13)18-10)12(16)9-17-7-3-6-14/h4-5H,2-3,6-9,14H2,1H3.
What are the key properties of 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide?
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide has a molecular weight of 351.34 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide is sourced from PubChem (CID 66218074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).