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

C24H46N4O6S2 — CID 3450634

IUPAC1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESCCCCN(C(=O)NCCCCCCNC(=O)N(CCCC)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H46N4O6S2/c1-3-5-15-27(21-11-17-35(31,32)19-21)23(29)25-13-9-7-8-10-14-26-24(30)28(16-6-4-2)22-12-18-36(33,34)20-22/h21-22H,3-20H2,1-2H3,(H,25,29)(H,26,30)
InChIKeySEJKVRNPINWFGY-UHFFFAOYSA-N
MW550.79 g/mol
LogP2.54
Rot. Bonds15

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

1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea (PubChem CID 3450634) has the molecular formula C24H46N4O6S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea
PubChem CID3450634
Molecular FormulaC24H46N4O6S2
Molecular Weight550.79 g/mol
Exact Mass550.29
IUPAC Name1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESCCCCN(C(=O)NCCCCCCNC(=O)N(CCCC)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H46N4O6S2/c1-3-5-15-27(21-11-17-35(31,32)19-21)23(29)25-13-9-7-8-10-14-26-24(30)28(16-6-4-2)22-12-18-36(33,34)20-22/h21-22H,3-20H2,1-2H3,(H,25,29)(H,26,30)
InChIKeySEJKVRNPINWFGY-UHFFFAOYSA-N
XLogP2.54
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea (CID 3450634) is 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea is CCCCN(C(=O)NCCCCCCNC(=O)N(CCCC)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is SEJKVRNPINWFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O6S2/c1-3-5-15-27(21-11-17-35(31,32)19-21)23(29)25-13-9-7-8-10-14-26-24(30)28(16-6-4-2)22-12-18-36(33,34)20-22/h21-22H,3-20H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea?
1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 550.79 g/mol, XLogP of 2.54, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[6-[[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]-1-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3450634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).