3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C12H22N2O3S — CID 47108060

IUPAC3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,13,15)
InChIKeyHILVAXLHHVEYAA-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.15
Rot. Bonds2

About 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 47108060) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID47108060
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,13,15)
InChIKeyHILVAXLHHVEYAA-UHFFFAOYSA-N
XLogP1.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47237189
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 37249092
3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108888590
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-1-enyl)urea
CID 108909960
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 47108060) is 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)NC1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is HILVAXLHHVEYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,13,15).
What are the key properties of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 274.39 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 47108060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).