1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one

C109H114FN13O7S4 — CID 158599808

IUPAC1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C4CCN(C(C)C)CC4)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCC(=O)C(C)C)cc3)C2=S)cc1C
InChIInChI=1S/C28H26FN3O2S.C28H27N3O2S.C27H32N4OS.C26H29N3O2S/c1-17(2)34-22-11-7-19(8-12-22)23-13-9-21(16-24(23)29)32-27(35)31(26(33)28(32,4)5)20-10-14-25(30-6)18(3)15-20;1-18(2)33-24-14-9-21(10-15-24)20-7-11-22(12-8-20)31-27(34)30(26(32)28(31,4)5)23-13-16-25(29-6)19(3)17-23;1-18(2)29-15-13-21(14-16-29)20-7-9-22(10-8-20)31-26(33)30(25(32)27(31,4)5)23-11-12-24(28-6)19(3)17-23;1-17(2)23(30)9-7-8-19-10-12-20(13-11-19)29-25(32)28(24(31)26(29,4)5)21-14-15-22(27-6)18(3)16-21/h7-17H,1-5H3;7-18H,1-5H3;7-12,17-18,21H,13-16H2,1-5H3;10-17H,7-9H2,1-5H3
InChIKeyHVMMUVCIZNKBLF-UHFFFAOYSA-N
MW1865.46 g/mol
LogP26.03
Rot. Bonds21

About 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one

1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 158599808) has the molecular formula C109H114FN13O7S4 and a molecular weight of 1865.46 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID158599808
Molecular FormulaC109H114FN13O7S4
Molecular Weight1865.46 g/mol
Exact Mass1863.78
IUPAC Name1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C4CCN(C(C)C)CC4)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCC(=O)C(C)C)cc3)C2=S)cc1C
InChIInChI=1S/C28H26FN3O2S.C28H27N3O2S.C27H32N4OS.C26H29N3O2S/c1-17(2)34-22-11-7-19(8-12-22)23-13-9-21(16-24(23)29)32-27(35)31(26(33)28(32,4)5)20-10-14-25(30-6)18(3)15-20;1-18(2)33-24-14-9-21(10-15-24)20-7-11-22(12-8-20)31-27(34)30(26(32)28(31,4)5)23-13-16-25(29-6)19(3)17-23;1-18(2)29-15-13-21(14-16-29)20-7-9-22(10-8-20)31-26(33)30(25(32)27(31,4)5)23-11-12-24(28-6)19(3)17-23;1-17(2)23(30)9-7-8-19-10-12-20(13-11-19)29-25(32)28(24(31)26(29,4)5)21-14-15-22(27-6)18(3)16-21/h7-17H,1-5H3;7-18H,1-5H3;7-12,17-18,21H,13-16H2,1-5H3;10-17H,7-9H2,1-5H3
InChIKeyHVMMUVCIZNKBLF-UHFFFAOYSA-N
XLogP26.03
TPSA150.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.46
LogP ≤ 526.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one (CID 158599808) is 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(-c4ccc(OC(C)C)cc4)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C4CCN(C(C)C)CC4)cc3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CCCC(=O)C(C)C)cc3)C2=S)cc1C.
What is the InChIKey of 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HVMMUVCIZNKBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S.C28H27N3O2S.C27H32N4OS.C26H29N3O2S/c1-17(2)34-22-11-7-19(8-12-22)23-13-9-21(16-24(23)29)32-27(35)31(26(33)28(32,4)5)20-10-14-25(30-6)18(3)15-20;1-18(2)33-24-14-9-21(10-15-24)20-7-11-22(12-8-20)31-27(34)30(26(32)28(31,4)5)23-13-16-25(29-6)19(3)17-23;1-18(2)29-15-13-21(14-16-29)20-7-9-22(10-8-20)31-26(33)30(25(32)27(31,4)5)23-11-12-24(28-6)19(3)17-23;1-17(2)23(30)9-7-8-19-10-12-20(13-11-19)29-25(32)28(24(31)26(29,4)5)21-14-15-22(27-6)18(3)16-21/h7-17H,1-5H3;7-18H,1-5H3;7-12,17-18,21H,13-16H2,1-5H3;10-17H,7-9H2,1-5H3.
What are the key properties of 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one?
1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 1865.46 g/mol, XLogP of 26.03, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(5-methyl-4-oxohexyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-4-one;3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 158599808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).