3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C14H26N2O3S — CID 108888590

IUPAC3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NCCC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O3S/c1-16(13-8-10-20(18,19)11-13)14(17)15-9-7-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,15,17)
InChIKeyXFZXSBIDEMTNHS-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.79
Rot. Bonds4

About 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 108888590) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID108888590
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NCCC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O3S/c1-16(13-8-10-20(18,19)11-13)14(17)15-9-7-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,15,17)
InChIKeyXFZXSBIDEMTNHS-UHFFFAOYSA-N
XLogP1.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893997
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
1-cyclohexyl-3-(3-cyclopentylpropyl)-1-methylurea
CID 78892469
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 37249092
3-(2-cyclobutylethyl)-1,1-dimethylurea
CID 115687259
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 108888590) is 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)NCCC1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is XFZXSBIDEMTNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-16(13-8-10-20(18,19)11-13)14(17)15-9-7-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,15,17).
What are the key properties of 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 302.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 108888590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).