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

C28H31F3N4O3S — CID 59296414

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

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296414) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 59296414
• Molecular Formula: C28H31F3N4O3S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CN4CCOCC4)cc3C)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N4O3S/c1-19-16-20(18-33-11-14-37-15-12-33)6-9-24(19)38-13-5-10-34-26(39)35(25(36)27(34,2)3)21-7-8-23(32-4)22(17-21)28(29,30)31/h6-9,16-17H,5,10-15,18H2,1-3H3
• InChIKey: IPPDCHDCNNOXPE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 49.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 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) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CN4CCOCC4)cc3C)C2=S)cc1C(F)(F)F.

What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is IPPDCHDCNNOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-19-16-20(18-33-11-14-37-15-12-33)6-9-24(19)38-13-5-10-34-26(39)35(25(36)27(34,2)3)21-7-8-23(32-4)22(17-21)28(29,30)31/h6-9,16-17H,5,10-15,18H2,1-3H3.

What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 560.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).