1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea

C12H24N2O3S — CID 110299715

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
SMILESCCN(C(=O)NCCC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-4-14(11-6-8-18(16,17)9-11)12(15)13-7-5-10(2)3/h10-11H,4-9H2,1-3H3,(H,13,15)
InChIKeyHNJSYMUHVKTYSG-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.25
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea (PubChem CID 110299715) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
PubChem CID110299715
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
SMILESCCN(C(=O)NCCC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-4-14(11-6-8-18(16,17)9-11)12(15)13-7-5-10(2)3/h10-11H,4-9H2,1-3H3,(H,13,15)
InChIKeyHNJSYMUHVKTYSG-UHFFFAOYSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-hydroxyethyl)oxamide
CID 108526920
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-yloxyethylcarbamoyl)amino]acetic acid
CID 104763782
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970206
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea (CID 110299715) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea is CCN(C(=O)NCCC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea?
The InChIKey is HNJSYMUHVKTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-14(11-6-8-18(16,17)9-11)12(15)13-7-5-10(2)3/h10-11H,4-9H2,1-3H3,(H,13,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea has a molecular weight of 276.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea is sourced from PubChem (CID 110299715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).