2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

C20H21Br2N3O4S2 — CID 3316791

IUPAC2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Br)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21Br2N3O4S2/c21-14-4-9-18(17(22)12-14)29-13-19(26)24-20(30)23-15-5-7-16(8-6-15)31(27,28)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H2,23,24,26,30)
InChIKeyGMUAYZOJLAVEPF-UHFFFAOYSA-N
MW591.35 g/mol
LogP4.28
Rot. Bonds6

About 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (PubChem CID 3316791) has the molecular formula C20H21Br2N3O4S2 and a molecular weight of 591.35 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
PubChem CID3316791
Molecular FormulaC20H21Br2N3O4S2
Molecular Weight591.35 g/mol
Exact Mass588.93
IUPAC Name2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Br)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21Br2N3O4S2/c21-14-4-9-18(17(22)12-14)29-13-19(26)24-20(30)23-15-5-7-16(8-6-15)31(27,28)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H2,23,24,26,30)
InChIKeyGMUAYZOJLAVEPF-UHFFFAOYSA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.35
LogP ≤ 54.28
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-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3315210
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (CID 3316791) is 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The InChIKey is GMUAYZOJLAVEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O4S2/c21-14-4-9-18(17(22)12-14)29-13-19(26)24-20(30)23-15-5-7-16(8-6-15)31(27,28)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H2,23,24,26,30).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide has a molecular weight of 591.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3316791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).