3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea

C17H33N3O2S — CID 71923153

IUPAC3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
SMILESCCS(=O)C1CCCCC1NC(=O)N(C)CC1CCCN(C)C1
InChIInChI=1S/C17H33N3O2S/c1-4-23(22)16-10-6-5-9-15(16)18-17(21)20(3)13-14-8-7-11-19(2)12-14/h14-16H,4-13H2,1-3H3,(H,18,21)
InChIKeyIGSBDARTLKITSY-UHFFFAOYSA-N
MW343.54 g/mol
LogP2.05
Rot. Bonds5

About 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea

3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea (PubChem CID 71923153) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
PubChem CID71923153
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC Name3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
SMILESCCS(=O)C1CCCCC1NC(=O)N(C)CC1CCCN(C)C1
InChIInChI=1S/C17H33N3O2S/c1-4-23(22)16-10-6-5-9-15(16)18-17(21)20(3)13-14-8-7-11-19(2)12-14/h14-16H,4-13H2,1-3H3,(H,18,21)
InChIKeyIGSBDARTLKITSY-UHFFFAOYSA-N
XLogP2.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
The IUPAC name of 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea (CID 71923153) is 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea is CCS(=O)C1CCCCC1NC(=O)N(C)CC1CCCN(C)C1.
What is the InChIKey of 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
The InChIKey is IGSBDARTLKITSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2S/c1-4-23(22)16-10-6-5-9-15(16)18-17(21)20(3)13-14-8-7-11-19(2)12-14/h14-16H,4-13H2,1-3H3,(H,18,21).
What are the key properties of 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea has a molecular weight of 343.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfinylcyclohexyl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 71923153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).