3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one

C27H31F3N4O2S — CID 59296370

IUPAC3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CN(C)C(C)C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N4O2S/c1-18(2)32(6)17-19-8-11-21(12-9-19)36-15-7-14-33-25(37)34(24(35)26(33,3)4)20-10-13-23(31-5)22(16-20)27(28,29)30/h8-13,16,18H,7,14-15,17H2,1-4,6H3
InChIKeyZVJBWWJDKXEGME-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.28
Rot. Bonds9

About 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296370) has the molecular formula C27H31F3N4O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID59296370
Molecular FormulaC27H31F3N4O2S
Molecular Weight532.63 g/mol
Exact Mass532.21
IUPAC Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CN(C)C(C)C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N4O2S/c1-18(2)32(6)17-19-8-11-21(12-9-19)36-15-7-14-33-25(37)34(24(35)26(33,3)4)20-10-13-23(31-5)22(16-20)27(28,29)30/h8-13,16,18H,7,14-15,17H2,1-4,6H3
InChIKeyZVJBWWJDKXEGME-UHFFFAOYSA-N
XLogP6.28
TPSA40.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
CID 59296422
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296412
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296414
1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296612
3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
CID 159816092
4-[4,4-dimethyl-5-oxo-3-[3-[4-[(pentan-3-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561323
4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide
CID 88561425
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88561421
3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123971107
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 88561231
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542

Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one (CID 59296370) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CN(C)C(C)C)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZVJBWWJDKXEGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2S/c1-18(2)32(6)17-19-8-11-21(12-9-19)36-15-7-14-33-25(37)34(24(35)26(33,3)4)20-10-13-23(31-5)22(16-20)27(28,29)30/h8-13,16,18H,7,14-15,17H2,1-4,6H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 532.63 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).