1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C136H129F8N19O16S6 — CID 159666824

About 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 159666824) has the molecular formula C136H129F8N19O16S6 and a molecular weight of 2630.03 g/mol. Its IUPAC name is 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 159666824
• Molecular Formula: C136H129F8N19O16S6
• Molecular Weight: 2630.03 g/mol
• Exact Mass: 2627.81
• IUPAC Name: 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC(F)F)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC4CCOCC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(N)CC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(O)CC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@@H]4CCOC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@H]4CCOC4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C24H24FN3O3S.C23H23FN4O2S.3C23H22FN3O3S.C20H16F3N3O2S/c1-15-13-16(5-7-20(15)26-4)27-22(29)24(2,3)28(23(27)32)17-6-8-21(19(25)14-17)31-18-9-11-30-12-10-18;1-14-11-15(5-7-18(14)26-4)27-20(29)22(2,3)28(21(27)31)16-6-8-19(17(24)12-16)30-13-23(25)9-10-23;1-14-11-15(5-7-18(14)25-4)26-20(28)22(2,3)27(21(26)31)16-6-8-19(17(24)12-16)30-13-23(29)9-10-23;2*1-14-11-15(5-7-19(14)25-4)26-21(28)23(2,3)27(22(26)31)16-6-8-20(18(24)12-16)30-17-9-10-29-13-17;1-11-9-12(5-7-15(11)24-4)25-17(27)20(2,3)26(19(25)29)13-6-8-16(14(21)10-13)28-18(22)23/h5-8,13-14,18H,9-12H2,1-3H3;5-8,11-12H,9-10,13,25H2,1-3H3;5-8,11-12,29H,9-10,13H2,1-3H3;2*5-8,11-12,17H,9-10,13H2,1-3H3;5-10,18H,1-3H3/t;;;2*17-;/m...10./s1
• InChIKey: MTMYBSWIUQEIQD-AOAYPEHJSA-N
• XLogP: 28.88
• TPSA: 296.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2630.03
LogP ≤ 5	28.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 159666824) is 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC(F)F)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OC4CCOCC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(N)CC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC4(O)CC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@@H]4CCOC4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@H]4CCOC4)c(F)c3)C2=S)cc1C.

What is the InChIKey of 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MTMYBSWIUQEIQD-AOAYPEHJSA-N. The full InChI is InChI=1S/C24H24FN3O3S.C23H23FN4O2S.3C23H22FN3O3S.C20H16F3N3O2S/c1-15-13-16(5-7-20(15)26-4)27-22(29)24(2,3)28(23(27)32)17-6-8-21(19(25)14-17)31-18-9-11-30-12-10-18;1-14-11-15(5-7-18(14)26-4)27-20(29)22(2,3)28(21(27)31)16-6-8-19(17(24)12-16)30-13-23(25)9-10-23;1-14-11-15(5-7-18(14)25-4)26-20(28)22(2,3)27(21(26)31)16-6-8-19(17(24)12-16)30-13-23(29)9-10-23;2*1-14-11-15(5-7-19(14)25-4)26-21(28)23(2,3)27(22(26)31)16-6-8-20(18(24)12-16)30-17-9-10-29-13-17;1-11-9-12(5-7-15(11)24-4)25-17(27)20(2,3)26(19(25)29)13-6-8-16(14(21)10-13)28-18(22)23/h5-8,13-14,18H,9-12H2,1-3H3;5-8,11-12H,9-10,13,25H2,1-3H3;5-8,11-12,29H,9-10,13H2,1-3H3;2*5-8,11-12,17H,9-10,13H2,1-3H3;5-10,18H,1-3H3/t;;;2*17-;/m...10./s1.

What are the key properties of 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 2630.03 g/mol, XLogP of 28.88, 26 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[4-(difluoromethoxy)-3-fluorophenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(1-hydroxycyclopropyl)methoxy]phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;1-[3-fluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 159666824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).