3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C18H13ClFN3O2S — CID 123297433

IUPAC3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O)c(F)c3)C2=S)cc1Cl
InChIInChI=1S/C18H13ClFN3O2S/c1-18(2)16(25)22(10-4-6-14(21-3)12(19)8-10)17(26)23(18)11-5-7-15(24)13(20)9-11/h4-9,24H,1-2H3
InChIKeyIYGDKUPJTCNENP-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.65
Rot. Bonds2

About 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 123297433) has the molecular formula C18H13ClFN3O2S and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID123297433
Molecular FormulaC18H13ClFN3O2S
Molecular Weight389.84 g/mol
Exact Mass389.04
IUPAC Name3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O)c(F)c3)C2=S)cc1Cl
InChIInChI=1S/C18H13ClFN3O2S/c1-18(2)16(25)22(10-4-6-14(21-3)12(19)8-10)17(26)23(18)11-5-7-15(24)13(20)9-11/h4-9,24H,1-2H3
InChIKeyIYGDKUPJTCNENP-UHFFFAOYSA-N
XLogP4.65
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide
CID 58553163
1-[4-(aminomethyl)-3-chlorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 160890750
1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 157362757
1-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 157370264
2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 159752792
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate
CID 158088160
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
ethyl 1-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]methyl]cyclopropane-1-carboxylate
CID 157411486
N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 158526452
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)-2-sulfanylideneimidazolidin-4-one;3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-propan-2-yloxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)-2-sulfanylideneimidazolidin-4-one;1-(3-fluoro-4-propan-2-yloxyphenyl)-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-(6-propan-2-yloxy-3-pyridinyl)-2-sulfanylideneimidazolidin-4-one;3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 162000177

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 123297433) is 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O)c(F)c3)C2=S)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IYGDKUPJTCNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2S/c1-18(2)16(25)22(10-4-6-14(21-3)12(19)8-10)17(26)23(18)11-5-7-15(24)13(20)9-11/h4-9,24H,1-2H3.
What are the key properties of 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 389.84 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 123297433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).