2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile

C25H28ClN3O2S2 — CID 163644528

About 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (PubChem CID 163644528) has the molecular formula C25H28ClN3O2S2 and a molecular weight of 502.11 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
• PubChem CID: 163644528
• Molecular Formula: C25H28ClN3O2S2
• Molecular Weight: 502.11 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile
• SMILES: Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(SC(C)C)cc3)C2=S)ccc(C#N)c1Cl
• InChI: InChI=1S/C25H28ClN3O2S2/c1-16(2)33-20-10-8-19(9-11-20)31-14-6-13-28-24(32)29(23(30)25(28,4)5)21-12-7-18(15-27)22(26)17(21)3/h7-12,16H,6,13-14H2,1-5H3
• InChIKey: IHCRNIKGDLUYNM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 56.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.11
LogP ≤ 5	6.20
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?

The IUPAC name of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile (CID 163644528) is 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile.

What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?

The canonical SMILES for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(SC(C)C)cc3)C2=S)ccc(C#N)c1Cl.

What is the InChIKey of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?

The InChIKey is IHCRNIKGDLUYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S2/c1-16(2)33-20-10-8-19(9-11-20)31-14-6-13-28-24(32)29(23(30)25(28,4)5)21-12-7-18(15-27)22(26)17(21)3/h7-12,16H,6,13-14H2,1-5H3.

What are the key properties of 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile?

2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 502.11 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-propan-2-ylsulfanylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 163644528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).