5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C21H24BrF3N4O2S — CID 162510299

About 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162510299) has the molecular formula C21H24BrF3N4O2S and a molecular weight of 533.41 g/mol. Its IUPAC name is 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 162510299
• Molecular Formula: C21H24BrF3N4O2S
• Molecular Weight: 533.41 g/mol
• Exact Mass: 532.08
• IUPAC Name: 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCCBr)CC1
• InChI: InChI=1S/C21H24BrF3N4O2S/c1-20(2)18(30)28(14-10-16(21(23,24)25)17(11-26)27-12-14)19(32)29(20)13-4-6-15(7-5-13)31-9-3-8-22/h10,12-13,15H,3-9H2,1-2H3
• InChIKey: JMELVWGMNXGYQP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 69.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.41
LogP ≤ 5	4.80
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162510299) is 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCCBr)CC1.

What is the InChIKey of 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is JMELVWGMNXGYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N4O2S/c1-20(2)18(30)28(14-10-16(21(23,24)25)17(11-26)27-12-14)19(32)29(20)13-4-6-15(7-5-13)31-9-3-8-22/h10,12-13,15H,3-9H2,1-2H3.

What are the key properties of 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 533.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(3-bromopropoxy)cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162510299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).