1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea

C13H22N2O3S2 — CID 84591944

IUPAC1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCCS(=O)(=O)CCN(C)C(=O)NC(C)c1ccc(C)s1
InChIInChI=1S/C13H22N2O3S2/c1-5-20(17,18)9-8-15(4)13(16)14-11(3)12-7-6-10(2)19-12/h6-7,11H,5,8-9H2,1-4H3,(H,14,16)
InChIKeyNLNZKOZTCBVWQR-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.19
Rot. Bonds6

About 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea

1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 84591944) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID84591944
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCCS(=O)(=O)CCN(C)C(=O)NC(C)c1ccc(C)s1
InChIInChI=1S/C13H22N2O3S2/c1-5-20(17,18)9-8-15(4)13(16)14-11(3)12-7-6-10(2)19-12/h6-7,11H,5,8-9H2,1-4H3,(H,14,16)
InChIKeyNLNZKOZTCBVWQR-UHFFFAOYSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea (CID 84591944) is 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea is CCS(=O)(=O)CCN(C)C(=O)NC(C)c1ccc(C)s1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is NLNZKOZTCBVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-5-20(17,18)9-8-15(4)13(16)14-11(3)12-7-6-10(2)19-12/h6-7,11H,5,8-9H2,1-4H3,(H,14,16).
What are the key properties of 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 318.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-1-methyl-3-[1-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 84591944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).