1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea

C24H48N2O3S — CID 43827375

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C24H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-24(27)26-21-23-18-20-30(28,29)22-23/h23H,2-22H2,1H3,(H2,25,26,27)
InChIKeyYQDWGULYKWQCRX-UHFFFAOYSA-N
MW444.73 g/mol
LogP5.98
Rot. Bonds19

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea (PubChem CID 43827375) has the molecular formula C24H48N2O3S and a molecular weight of 444.73 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
PubChem CID43827375
Molecular FormulaC24H48N2O3S
Molecular Weight444.73 g/mol
Exact Mass444.34
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C24H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-24(27)26-21-23-18-20-30(28,29)22-23/h23H,2-22H2,1H3,(H2,25,26,27)
InChIKeyYQDWGULYKWQCRX-UHFFFAOYSA-N
XLogP5.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532469
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 110706112
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea (CID 43827375) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea?
The InChIKey is YQDWGULYKWQCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-24(27)26-21-23-18-20-30(28,29)22-23/h23H,2-22H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea has a molecular weight of 444.73 g/mol, XLogP of 5.98, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea is sourced from PubChem (CID 43827375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).