3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea

C13H26N2O3S — CID 71907570

IUPAC3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
SMILESCC(C)N(CCS(C)(=O)=O)C(=O)NC1CCCCC1
InChIInChI=1S/C13H26N2O3S/c1-11(2)15(9-10-19(3,17)18)13(16)14-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyQVDMLISQQMNZEF-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.78
Rot. Bonds5

About 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea

3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea (PubChem CID 71907570) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
PubChem CID71907570
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
SMILESCC(C)N(CCS(C)(=O)=O)C(=O)NC1CCCCC1
InChIInChI=1S/C13H26N2O3S/c1-11(2)15(9-10-19(3,17)18)13(16)14-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyQVDMLISQQMNZEF-UHFFFAOYSA-N
XLogP1.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
The IUPAC name of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea (CID 71907570) is 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea is CC(C)N(CCS(C)(=O)=O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
The InChIKey is QVDMLISQQMNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-11(2)15(9-10-19(3,17)18)13(16)14-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,14,16).
What are the key properties of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea has a molecular weight of 290.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea is sourced from PubChem (CID 71907570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).