N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide

C25H22FN5O2S — CID 158996798

IUPACN-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)C4=CCC=N4)c(F)c3)C2=S)cc1C
InChIInChI=1S/C25H22FN5O2S/c1-15-12-17(9-10-20(15)27-4)30-23(33)25(2,3)31(24(30)34)18-8-7-16(19(26)13-18)14-29-22(32)21-6-5-11-28-21/h6-13H,5,14H2,1-3H3,(H,29,32)
InChIKeyKYHYIZSFAZTQPJ-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.58
Rot. Bonds5

About N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide

N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide (PubChem CID 158996798) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide
PubChem CID158996798
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC NameN-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)C4=CCC=N4)c(F)c3)C2=S)cc1C
InChIInChI=1S/C25H22FN5O2S/c1-15-12-17(9-10-20(15)27-4)30-23(33)25(2,3)31(24(30)34)18-8-7-16(19(26)13-18)14-29-22(32)21-6-5-11-28-21/h6-13H,5,14H2,1-3H3,(H,29,32)
InChIKeyKYHYIZSFAZTQPJ-UHFFFAOYSA-N
XLogP4.58
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide with MolForge

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Related Compounds

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
acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide
CID 159779097
N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 159823314
bis(N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]benzamide);N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide;bis(N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyridine-2-carboxamide);N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-2-pyridin-2-ylacetamide
CID 157283617
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
N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 148894321
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
CID 153151938
3-cyclopropyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;3-ethyl-N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]thiophene-2-carboxamide;N-[[2-fluoro-4-[7-(5-fluoro-6-isocyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-(trifluoromethyl)thiophene-2-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]methyl]pyridine-2-carboxamide;N-[[2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-2-carboxamide
CID 160531810
3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123297433
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide (CID 158996798) is N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)C4=CCC=N4)c(F)c3)C2=S)cc1C.
What is the InChIKey of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide?
The InChIKey is KYHYIZSFAZTQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-15-12-17(9-10-20(15)27-4)30-23(33)25(2,3)31(24(30)34)18-8-7-16(19(26)13-18)14-29-22(32)21-6-5-11-28-21/h6-13H,5,14H2,1-3H3,(H,29,32).
What are the key properties of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide?
N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-pyrrole-5-carboxamide is sourced from PubChem (CID 158996798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).