[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

C19H18BrFN2O4S2 — CID 87719883

IUPAC[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCCCN1C(=S)NC(=O)C1(c1ccc(OS(C)(=O)=O)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H18BrFN2O4S2/c1-3-10-23-18(28)22-17(24)19(23,13-6-9-16(21)15(20)11-13)12-4-7-14(8-5-12)27-29(2,25)26/h4-9,11H,3,10H2,1-2H3,(H,22,24,28)
InChIKeyNDCJJSLASXANKX-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.30
Rot. Bonds6

About [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (PubChem CID 87719883) has the molecular formula C19H18BrFN2O4S2 and a molecular weight of 501.40 g/mol. Its IUPAC name is [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
PubChem CID87719883
Molecular FormulaC19H18BrFN2O4S2
Molecular Weight501.40 g/mol
Exact Mass499.99
IUPAC Name[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCCCN1C(=S)NC(=O)C1(c1ccc(OS(C)(=O)=O)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H18BrFN2O4S2/c1-3-10-23-18(28)22-17(24)19(23,13-6-9-16(21)15(20)11-13)12-4-7-14(8-5-12)27-29(2,25)26/h4-9,11H,3,10H2,1-2H3,(H,22,24,28)
InChIKeyNDCJJSLASXANKX-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-Bromo-4-fluorophenyl)-3-methyl-2-sulfanylidene-5-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
CID 57531278
[4-[2-Amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
CID 59763883
4-[2-Amino-4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 59763892
[4-[4-(3-Bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
CID 59763896
5-(3-Bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-thioxoimidazolidin-4-one
CID 59763912
4-[4-(3-Bromo-4-fluorophenyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]phenyl propane-1-sulfonate
CID 59763916
[3-[4-(3-Bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate
CID 59763919
[3-[4-(3-Bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate
CID 59763926
[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate
CID 59763928
3-[4-(3-Bromo-4-fluorophenyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]phenyl benzenesulfonate
CID 59763937
4-[2-Amino-4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]phenyl methanesulfonate
CID 59763944
5-(3-Bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 59763945

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (CID 87719883) is [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is CCCN1C(=S)NC(=O)C1(c1ccc(OS(C)(=O)=O)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The InChIKey is NDCJJSLASXANKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O4S2/c1-3-10-23-18(28)22-17(24)19(23,13-6-9-16(21)15(20)11-13)12-4-7-14(8-5-12)27-29(2,25)26/h4-9,11H,3,10H2,1-2H3,(H,22,24,28).
What are the key properties of [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate has a molecular weight of 501.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87719883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).