[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate

C18H17BrFN3O4S2 — CID 59763928

IUPAC[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C18H17BrFN3O4S2/c1-22(2)29(25,26)27-13-6-4-5-11(9-13)18(16(24)23(3)17(28)21-18)12-7-8-15(20)14(19)10-12/h4-10H,1-3H3,(H,21,28)
InChIKeySLUFNPWRZMBCCP-UHFFFAOYSA-N
MW502.39 g/mol
LogP2.36
Rot. Bonds5

About [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate

[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate (PubChem CID 59763928) has the molecular formula C18H17BrFN3O4S2 and a molecular weight of 502.39 g/mol. Its IUPAC name is [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate
PubChem CID59763928
Molecular FormulaC18H17BrFN3O4S2
Molecular Weight502.39 g/mol
Exact Mass500.98
IUPAC Name[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C18H17BrFN3O4S2/c1-22(2)29(25,26)27-13-6-4-5-11(9-13)18(16(24)23(3)17(28)21-18)12-7-8-15(20)14(19)10-12/h4-10H,1-3H3,(H,21,28)
InChIKeySLUFNPWRZMBCCP-UHFFFAOYSA-N
XLogP2.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate?
The IUPAC name of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate (CID 59763928) is [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate.
What is the SMILES notation for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate?
The canonical SMILES for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate is CN1C(=O)C(c2cccc(OS(=O)(=O)N(C)C)c2)(c2ccc(F)c(Br)c2)NC1=S.
What is the InChIKey of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate?
The InChIKey is SLUFNPWRZMBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O4S2/c1-22(2)29(25,26)27-13-6-4-5-11(9-13)18(16(24)23(3)17(28)21-18)12-7-8-15(20)14(19)10-12/h4-10H,1-3H3,(H,21,28).
What are the key properties of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate?
[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate has a molecular weight of 502.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 59763928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).