N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C25H30BrN3O3S — CID 5101074

IUPACN-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H30BrN3O3S/c1-3-4-5-6-7-16-28-22(17-23(30)27-19-10-8-18(26)9-11-19)24(31)29(25(28)33)20-12-14-21(32-2)15-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,27,30)
InChIKeyFNGRJRQFPUZBGM-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.76
Rot. Bonds11

About N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 5101074) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID5101074
Molecular FormulaC25H30BrN3O3S
Molecular Weight532.50 g/mol
Exact Mass531.12
IUPAC NameN-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H30BrN3O3S/c1-3-4-5-6-7-16-28-22(17-23(30)27-19-10-8-18(26)9-11-19)24(31)29(25(28)33)20-12-14-21(32-2)15-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,27,30)
InChIKeyFNGRJRQFPUZBGM-UHFFFAOYSA-N
XLogP5.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-heptyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4246344
N-(4-bromophenyl)-2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3262682
2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 98182721
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3844987
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361
2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892719
2-[1-(4-methoxyphenyl)-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4304373
2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 98182706
2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 98185355
N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 92654395
methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 27136844

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 5101074) is N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is FNGRJRQFPUZBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c1-3-4-5-6-7-16-28-22(17-23(30)27-19-10-8-18(26)9-11-19)24(31)29(25(28)33)20-12-14-21(32-2)15-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,27,30).
What are the key properties of N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 532.50 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 5101074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).