1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea

C16H30N2O3S — CID 166272189

IUPAC1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea
SMILESCCC1CCCCC1NC(=O)NC1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C16H30N2O3S/c1-3-12-6-4-5-7-15(12)18-16(19)17-13-8-10-14(11-9-13)22(2,20)21/h12-15H,3-11H2,1-2H3,(H2,17,18,19)
InChIKeyPBOVGIBPYUOKQU-UHFFFAOYSA-N
MW330.49 g/mol
LogP2.61
Rot. Bonds4

About 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea

1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea (PubChem CID 166272189) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea
PubChem CID166272189
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea
SMILESCCC1CCCCC1NC(=O)NC1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C16H30N2O3S/c1-3-12-6-4-5-7-15(12)18-16(19)17-13-8-10-14(11-9-13)22(2,20)21/h12-15H,3-11H2,1-2H3,(H2,17,18,19)
InChIKeyPBOVGIBPYUOKQU-UHFFFAOYSA-N
XLogP2.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea
CID 100852482
N-[(1S,2R)-2-ethylcyclohexyl]acetamide
CID 162400753
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218
1-[2-(aminomethyl)cyclohexyl]-3-cyclobutylurea
CID 116658641
1-butyl-3-(2-ethylcyclohexyl)urea
CID 115582575
N-cyclopropyl-3-[(2-ethylcyclohexyl)amino]propanamide
CID 62627749
2-[(2-ethylcyclohexyl)carbamoylamino]propanoic acid
CID 54955651
3-(cyclopropylamino)-N-(2-ethylcyclohexyl)propanamide
CID 60867081
N-(2-ethylcyclopentyl)acetamide
CID 130891213
4-[(2-ethylcyclohexyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239762
3-chloro-N-[(2-ethylcyclohexyl)carbamoyl]propanamide
CID 54955402
4-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024567

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea?
The IUPAC name of 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea (CID 166272189) is 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea.
What is the SMILES notation for 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea?
The canonical SMILES for 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea is CCC1CCCCC1NC(=O)NC1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea?
The InChIKey is PBOVGIBPYUOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-3-12-6-4-5-7-15(12)18-16(19)17-13-8-10-14(11-9-13)22(2,20)21/h12-15H,3-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea?
1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea has a molecular weight of 330.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)-3-(4-methylsulfonylcyclohexyl)urea is sourced from PubChem (CID 166272189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).