1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea

C23H29ClN4O2S2 — CID 87307262

About 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea

1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea (PubChem CID 87307262) has the molecular formula C23H29ClN4O2S2 and a molecular weight of 493.10 g/mol. Its IUPAC name is 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea.

Molecular Properties

• Compound Name: 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
• PubChem CID: 87307262
• Molecular Formula: C23H29ClN4O2S2
• Molecular Weight: 493.10 g/mol
• Exact Mass: 492.14
• IUPAC Name: 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
• SMILES: NC(=O)N(S)c1cccc(OCCCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1
• InChI: InChI=1S/C23H29ClN4O2S2/c24-18-9-11-19(12-10-18)27-15-14-26(23(27)31)13-4-2-1-3-5-16-30-21-8-6-7-20(17-21)28(32)22(25)29/h6-12,17,32H,1-5,13-16H2,(H2,25,29)
• InChIKey: GMADFTZSYVSQLY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 62.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.10
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?

The IUPAC name of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea (CID 87307262) is 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea.

What is the SMILES notation for 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?

The canonical SMILES for 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea is NC(=O)N(S)c1cccc(OCCCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1.

What is the InChIKey of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?

The InChIKey is GMADFTZSYVSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S2/c24-18-9-11-19(12-10-18)27-15-14-26(23(27)31)13-4-2-1-3-5-16-30-21-8-6-7-20(17-21)28(32)22(25)29/h6-12,17,32H,1-5,13-16H2,(H2,25,29).

What are the key properties of 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea?

1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea has a molecular weight of 493.10 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 87307262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).