1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea

C20H38N4O8S2 — CID 18801531

About 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea (PubChem CID 18801531) has the molecular formula C20H38N4O8S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
• PubChem CID: 18801531
• Molecular Formula: C20H38N4O8S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
• SMILES: O=C(NCCCCCCNC(=O)N(CCO)C1CCS(=O)(=O)C1)N(CCO)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H38N4O8S2/c25-11-9-23(17-5-13-33(29,30)15-17)19(27)21-7-3-1-2-4-8-22-20(28)24(10-12-26)18-6-14-34(31,32)16-18/h17-18,25-26H,1-16H2,(H,21,27)(H,22,28)
• InChIKey: FPPHEDACSNMPNZ-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea (CID 18801531) is 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea is O=C(NCCCCCCNC(=O)N(CCO)C1CCS(=O)(=O)C1)N(CCO)C1CCS(=O)(=O)C1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?

The InChIKey is FPPHEDACSNMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O8S2/c25-11-9-23(17-5-13-33(29,30)15-17)19(27)21-7-3-1-2-4-8-22-20(28)24(10-12-26)18-6-14-34(31,32)16-18/h17-18,25-26H,1-16H2,(H,21,27)(H,22,28).

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?

1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea has a molecular weight of 526.68 g/mol, XLogP of -1.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 18801531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).