4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H21F3IN3O2S — CID 163929795

About 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163929795) has the molecular formula C27H21F3IN3O2S and a molecular weight of 635.45 g/mol. Its IUPAC name is 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163929795
• Molecular Formula: C27H21F3IN3O2S
• Molecular Weight: 635.45 g/mol
• Exact Mass: 635.04
• IUPAC Name: 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(I)Oc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1
• InChI: InChI=1S/C27H21F3IN3O2S/c1-16(31)36-22-12-7-18(8-13-22)17-4-9-20(10-5-17)34-25(37)33(24(35)26(34,2)3)21-11-6-19(15-32)23(14-21)27(28,29)30/h4-14,16H,1-3H3
• InChIKey: RHSNYNLGBZJKNO-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.45
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163929795) is 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(I)Oc1ccc(-c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1.

What is the InChIKey of 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is RHSNYNLGBZJKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3IN3O2S/c1-16(31)36-22-12-7-18(8-13-22)17-4-9-20(10-5-17)34-25(37)33(24(35)26(34,2)3)21-11-6-19(15-32)23(14-21)27(28,29)30/h4-14,16H,1-3H3.

What are the key properties of 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 635.45 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163929795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).