3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one

C25H29ClN4O2S — CID 59296412

About 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296412) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 59296412
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CNC(C)C)cc3)C2=S)cc1Cl
• InChI: InChI=1S/C25H29ClN4O2S/c1-17(2)28-16-18-7-10-20(11-8-18)32-14-6-13-29-24(33)30(23(31)25(29,3)4)19-9-12-22(27-5)21(26)15-19/h7-12,15,17,28H,6,13-14,16H2,1-4H3
• InChIKey: CULHVYAGHKMWJS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 49.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one (CID 59296412) is 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(CNC(C)C)cc3)C2=S)cc1Cl.

What is the InChIKey of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is CULHVYAGHKMWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-17(2)28-16-18-7-10-20(11-8-18)32-14-6-13-29-24(33)30(23(31)25(29,3)4)19-9-12-22(27-5)21(26)15-19/h7-12,15,17,28H,6,13-14,16H2,1-4H3.

What are the key properties of 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one?

3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 485.05 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).