2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide

C12H11BrN2O3S3 — CID 43369773

IUPAC2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide
SMILESNC(=S)COc1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O3S3/c13-10-5-6-12(20-10)21(16,17)15-8-3-1-2-4-9(8)18-7-11(14)19/h1-6,15H,7H2,(H2,14,19)
InChIKeyGSRDZQCRRCKRSA-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.98
Rot. Bonds6

About 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide

2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide (PubChem CID 43369773) has the molecular formula C12H11BrN2O3S3 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide
PubChem CID43369773
Molecular FormulaC12H11BrN2O3S3
Molecular Weight407.34 g/mol
Exact Mass405.91
IUPAC Name2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide
SMILESNC(=S)COc1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O3S3/c13-10-5-6-12(20-10)21(16,17)15-8-3-1-2-4-9(8)18-7-11(14)19/h1-6,15H,7H2,(H2,14,19)
InChIKeyGSRDZQCRRCKRSA-UHFFFAOYSA-N
XLogP2.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylsulfonylmethylsulfonylamino)phenoxy]ethanethioamide
CID 82842535
2-[2-[[methyl(propan-2-yl)sulfamoyl]amino]phenoxy]ethanethioamide
CID 61453978
5-bromo-N-[3-(2-ethoxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444026
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2706682
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 26268701
5-bromo-N-(2,5-diethoxyphenyl)thiophene-2-sulfonamide
CID 3868034
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64918102
3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 43343845
5-bromo-4-chloro-N-[2-(cyanomethoxy)phenyl]thiophene-2-sulfonamide
CID 80577549
5-bromo-N-(2,4-dibromophenyl)thiophene-2-sulfonamide
CID 22773592
[(5-bromothiophen-2-yl)sulfonylamino]thiourea
CID 65214417
N'-(5-bromothiophen-2-yl)sulfonyl-2-(2-nitrophenoxy)acetohydrazide
CID 25469049

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide?
The IUPAC name of 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide (CID 43369773) is 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide.
What is the SMILES notation for 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide?
The canonical SMILES for 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide is NC(=S)COc1ccccc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide?
The InChIKey is GSRDZQCRRCKRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S3/c13-10-5-6-12(20-10)21(16,17)15-8-3-1-2-4-9(8)18-7-11(14)19/h1-6,15H,7H2,(H2,14,19).
What are the key properties of 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide?
2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide has a molecular weight of 407.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide is sourced from PubChem (CID 43369773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).