2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide

C10H13BrN2O2S2 — CID 15118213

IUPAC2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C10H13BrN2O2S2/c1-13(6-10(12)16)17(14,15)7-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H2,12,16)
InChIKeyWZGGJIVVSZGEBF-UHFFFAOYSA-N
MW337.26 g/mol
LogP1.50
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide

2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide (PubChem CID 15118213) has the molecular formula C10H13BrN2O2S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
PubChem CID15118213
Molecular FormulaC10H13BrN2O2S2
Molecular Weight337.26 g/mol
Exact Mass335.96
IUPAC Name2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C10H13BrN2O2S2/c1-13(6-10(12)16)17(14,15)7-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H2,12,16)
InChIKeyWZGGJIVVSZGEBF-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118206
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide
CID 61416166
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
CID 19837738
2-[(3-butylphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118196
1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
CID 61109757
ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
CID 15118079
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
2-[(3-ethoxyphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118197

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide (CID 15118213) is 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide is CN(CC(N)=S)S(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide?
The InChIKey is WZGGJIVVSZGEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S2/c1-13(6-10(12)16)17(14,15)7-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H2,12,16).
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide?
2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide has a molecular weight of 337.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide is sourced from PubChem (CID 15118213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).