1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea

C34H40Cl2N6O2S — CID 123201274

About 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea

1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea (PubChem CID 123201274) has the molecular formula C34H40Cl2N6O2S and a molecular weight of 667.71 g/mol. Its IUPAC name is 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea
• PubChem CID: 123201274
• Molecular Formula: C34H40Cl2N6O2S
• Molecular Weight: 667.71 g/mol
• Exact Mass: 666.23
• IUPAC Name: 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea
• SMILES: [H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
• InChI: InChI=1S/C34H40Cl2N6O2S/c35-25-12-13-29(30(36)21-25)23-7-5-11-28(20-23)45-41-31(19-22-6-4-8-24(18-22)32(37)38)33(43)42-16-14-27(15-17-42)40-34(44)39-26-9-2-1-3-10-26/h4-8,11-13,18,20-21,26-27,31,41H,1-3,9-10,14-17,19H2,(H3,37,38)(H2,39,40,44)
• InChIKey: XDOQFDJVHGJWKQ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 123.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea?

The IUPAC name of 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea (CID 123201274) is 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea.

What is the SMILES notation for 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea?

The canonical SMILES for 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea is [H]/N=C(\N)c1cccc(CC(NSc2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1.

What is the InChIKey of 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea?

The InChIKey is XDOQFDJVHGJWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N6O2S/c35-25-12-13-29(30(36)21-25)23-7-5-11-28(20-23)45-41-31(19-22-6-4-8-24(18-22)32(37)38)33(43)42-16-14-27(15-17-42)40-34(44)39-26-9-2-1-3-10-26/h4-8,11-13,18,20-21,26-27,31,41H,1-3,9-10,14-17,19H2,(H3,37,38)(H2,39,40,44).

What are the key properties of 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea?

1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea has a molecular weight of 667.71 g/mol, XLogP of 6.78, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(3-carbamimidoylphenyl)-2-[[3-(2,4-dichlorophenyl)phenyl]sulfanylamino]propanoyl]piperidin-4-yl]-3-cyclohexylurea is sourced from PubChem (CID 123201274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).