1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea

C11H22N2O3S — CID 108989786

IUPAC1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
SMILESCCN(CC)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-4-12(5-2)11(14)13(6-3)10-7-8-17(15,16)9-10/h10H,4-9H2,1-3H3
InChIKeyQXDQSJOODJQQJF-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.96
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea

1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea (PubChem CID 108989786) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
PubChem CID108989786
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
SMILESCCN(CC)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-4-12(5-2)11(14)13(6-3)10-7-8-17(15,16)9-10/h10H,4-9H2,1-3H3
InChIKeyQXDQSJOODJQQJF-UHFFFAOYSA-N
XLogP0.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
1-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylcyclopropane-1-carboxamide
CID 115452794
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915123

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea (CID 108989786) is 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea is CCN(CC)C(=O)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea?
The InChIKey is QXDQSJOODJQQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-12(5-2)11(14)13(6-3)10-7-8-17(15,16)9-10/h10H,4-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea?
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea has a molecular weight of 262.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea is sourced from PubChem (CID 108989786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).