2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide

C21H24BrN3O4S2 — CID 3346035

IUPAC2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C21H24BrN3O4S2/c1-15-10-12-25(13-11-15)31(27,28)19-8-4-17(5-9-19)23-21(30)24-20(26)14-29-18-6-2-16(22)3-7-18/h2-9,15H,10-14H2,1H3,(H2,23,24,26,30)
InChIKeyKQEGDZQOESMVAF-UHFFFAOYSA-N
MW526.48 g/mol
LogP3.76
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide (PubChem CID 3346035) has the molecular formula C21H24BrN3O4S2 and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
PubChem CID3346035
Molecular FormulaC21H24BrN3O4S2
Molecular Weight526.48 g/mol
Exact Mass525.04
IUPAC Name2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C21H24BrN3O4S2/c1-15-10-12-25(13-11-15)31(27,28)19-8-4-17(5-9-19)23-21(30)24-20(26)14-29-18-6-2-16(22)3-7-18/h2-9,15H,10-14H2,1H3,(H2,23,24,26,30)
InChIKeyKQEGDZQOESMVAF-UHFFFAOYSA-N
XLogP3.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 53.76
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

N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 3346128
2-(3,5-dimethylphenoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 4510832
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 1010620
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952216
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514068
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide (CID 3346035) is 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide is CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide?
The InChIKey is KQEGDZQOESMVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S2/c1-15-10-12-25(13-11-15)31(27,28)19-8-4-17(5-9-19)23-21(30)24-20(26)14-29-18-6-2-16(22)3-7-18/h2-9,15H,10-14H2,1H3,(H2,23,24,26,30).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide has a molecular weight of 526.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3346035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).