2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide

C22H25BrN4O3S — CID 4306052

IUPAC2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C22H25BrN4O3S/c1-2-21(29)27-13-11-26(12-14-27)18-7-5-17(6-8-18)24-22(31)25-20(28)15-30-19-9-3-16(23)4-10-19/h3-10H,2,11-15H2,1H3,(H2,24,25,28,31)
InChIKeyLTSSJTSHSLOOEM-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.40
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide (PubChem CID 4306052) has the molecular formula C22H25BrN4O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
PubChem CID4306052
Molecular FormulaC22H25BrN4O3S
Molecular Weight505.44 g/mol
Exact Mass504.08
IUPAC Name2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C22H25BrN4O3S/c1-2-21(29)27-13-11-26(12-14-27)18-7-5-17(6-8-18)24-22(31)25-20(28)15-30-19-9-3-16(23)4-10-19/h3-10H,2,11-15H2,1H3,(H2,24,25,28,31)
InChIKeyLTSSJTSHSLOOEM-UHFFFAOYSA-N
XLogP3.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2948180
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 3346128
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide (CID 4306052) is 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is LTSSJTSHSLOOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3S/c1-2-21(29)27-13-11-26(12-14-27)18-7-5-17(6-8-18)24-22(31)25-20(28)15-30-19-9-3-16(23)4-10-19/h3-10H,2,11-15H2,1H3,(H2,24,25,28,31).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 505.44 g/mol, XLogP of 3.40, 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-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4306052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).