4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

C23H23FN4O2S — CID 74220785

About 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (PubChem CID 74220785) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
• PubChem CID: 74220785
• Molecular Formula: C23H23FN4O2S
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.15
• IUPAC Name: 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
• SMILES: Cc1cc(N2C(=O)C(C)(C)N(c3ccc(OCC4(N)CC4)c(F)c3)C2=S)ccc1C#N
• InChI: InChI=1S/C23H23FN4O2S/c1-14-10-16(5-4-15(14)12-25)27-20(29)22(2,3)28(21(27)31)17-6-7-19(18(24)11-17)30-13-23(26)8-9-23/h4-7,10-11H,8-9,13,26H2,1-3H3
• InChIKey: QYLGXMNXUVSCGS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 82.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

The IUPAC name of 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (CID 74220785) is 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

What is the SMILES notation for 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

The canonical SMILES for 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C(=O)C(C)(C)N(c3ccc(OCC4(N)CC4)c(F)c3)C2=S)ccc1C#N.

What is the InChIKey of 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

The InChIKey is QYLGXMNXUVSCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-14-10-16(5-4-15(14)12-25)27-20(29)22(2,3)28(21(27)31)17-6-7-19(18(24)11-17)30-13-23(26)8-9-23/h4-7,10-11H,8-9,13,26H2,1-3H3.

What are the key properties of 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile has a molecular weight of 438.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1-aminocyclopropyl)methoxy]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 74220785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).