2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide

C12H17BrN2O2S3 — CID 61458044

IUPAC2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1sccc1Br)C1CCCCC1
InChIInChI=1S/C12H17BrN2O2S3/c13-9-6-7-19-12(9)20(16,17)15-10(11(14)18)8-4-2-1-3-5-8/h6-8,10,15H,1-5H2,(H2,14,18)
InChIKeyPMFFTADNKCLBBO-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.02
Rot. Bonds5

About 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide

2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide (PubChem CID 61458044) has the molecular formula C12H17BrN2O2S3 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
PubChem CID61458044
Molecular FormulaC12H17BrN2O2S3
Molecular Weight397.39 g/mol
Exact Mass395.96
IUPAC Name2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1sccc1Br)C1CCCCC1
InChIInChI=1S/C12H17BrN2O2S3/c13-9-6-7-19-12(9)20(16,17)15-10(11(14)18)8-4-2-1-3-5-8/h6-8,10,15H,1-5H2,(H2,14,18)
InChIKeyPMFFTADNKCLBBO-UHFFFAOYSA-N
XLogP3.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-3-bromothiophene-2-sulfonamide
CID 115309366
2-[(3-bromothiophen-2-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62957127
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide
CID 80577398
3-bromo-N-(1-cyclopropylethyl)thiophene-2-sulfonamide
CID 61073735
3-bromo-N-[cyclopropyl(phenyl)methyl]thiophene-2-sulfonamide
CID 61074037
3-bromo-N-(cyclohexylmethyl)thiophene-2-sulfonamide
CID 61074456
2-[(3-bromothiophen-2-yl)sulfonylamino]ethanethioamide
CID 61457900
3-bromo-N-(1-cyclopropylbutan-2-yl)thiophene-2-sulfonamide
CID 63994007
3-bromo-N-(2-bromocyclohexyl)thiophene-2-sulfonamide
CID 114297371
N-(2-amino-2-cyclopropylethyl)-3-bromothiophene-2-sulfonamide
CID 115301357
3-bromo-N-[2-(hydroxymethyl)cyclopentyl]thiophene-2-sulfonamide
CID 103835912
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-cyclopropylethanethioamide
CID 80577614

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
The IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide (CID 61458044) is 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide is NC(=S)C(NS(=O)(=O)c1sccc1Br)C1CCCCC1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
The InChIKey is PMFFTADNKCLBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S3/c13-9-6-7-19-12(9)20(16,17)15-10(11(14)18)8-4-2-1-3-5-8/h6-8,10,15H,1-5H2,(H2,14,18).
What are the key properties of 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide?
2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide has a molecular weight of 397.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)sulfonylamino]-2-cyclohexylethanethioamide is sourced from PubChem (CID 61458044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).