1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea

C17H26N2O3S — CID 98787728

IUPAC1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea
SMILESCC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)Nc2ccccc2COC)C1
InChIInChI=1S/C17H26N2O3S/c1-3-23(21)15-9-6-8-14(11-15)18-17(20)19-16-10-5-4-7-13(16)12-22-2/h4-5,7,10,14-15H,3,6,8-9,11-12H2,1-2H3,(H2,18,19,20)/t14-,15-,23+/m1/s1
InChIKeyCDYORFNPKLFADN-WBPRFABPSA-N
MW338.47 g/mol
LogP3.03
Rot. Bonds6

About 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea

1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea (PubChem CID 98787728) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea
PubChem CID98787728
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea
SMILESCC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)Nc2ccccc2COC)C1
InChIInChI=1S/C17H26N2O3S/c1-3-23(21)15-9-6-8-14(11-15)18-17(20)19-16-10-5-4-7-13(16)12-22-2/h4-5,7,10,14-15H,3,6,8-9,11-12H2,1-2H3,(H2,18,19,20)/t14-,15-,23+/m1/s1
InChIKeyCDYORFNPKLFADN-WBPRFABPSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea with MolForge

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Related Compounds

1-[2-(methoxymethyl)phenyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 94081538
1-(3-ethylsulfinylcyclohexyl)-3-phenylurea
CID 71977015
3-[[2-(methoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031233
1-(3-ethylsulfinylcyclohexyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111840874
2-amino-N-(3-ethylsulfinylcyclohexyl)-2-phenylacetamide
CID 119343736
1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea
CID 97058744
1-(3-ethylsulfinylcyclohexyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111841049
1-[2-(methoxymethyl)phenyl]-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 94081568
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-3-(2-hydroxycyclohexyl)urea
CID 111841041
1-[2-(ethoxymethyl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 110902703
1-(4-hydroxycyclohexyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 60543205

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea (CID 98787728) is 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea is CC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)Nc2ccccc2COC)C1.
What is the InChIKey of 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea?
The InChIKey is CDYORFNPKLFADN-WBPRFABPSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-23(21)15-9-6-8-14(11-15)18-17(20)19-16-10-5-4-7-13(16)12-22-2/h4-5,7,10,14-15H,3,6,8-9,11-12H2,1-2H3,(H2,18,19,20)/t14-,15-,23+/m1/s1.
What are the key properties of 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea?
1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea has a molecular weight of 338.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 98787728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).