1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea

C15H23N3O2S — CID 97058744

IUPAC1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCc2ccccn2)C1
InChIInChI=1S/C15H23N3O2S/c1-2-21(20)14-8-5-7-12(10-14)18-15(19)17-11-13-6-3-4-9-16-13/h3-4,6,9,12,14H,2,5,7-8,10-11H2,1H3,(H2,17,18,19)/t12-,14+,21+/m0/s1
InChIKeyVKUIFYWCKDQJSX-DEOKDLAOSA-N
MW309.43 g/mol
LogP1.96
Rot. Bonds5

About 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea

1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 97058744) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID97058744
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCc2ccccn2)C1
InChIInChI=1S/C15H23N3O2S/c1-2-21(20)14-8-5-7-12(10-14)18-15(19)17-11-13-6-3-4-9-16-13/h3-4,6,9,12,14H,2,5,7-8,10-11H2,1H3,(H2,17,18,19)/t12-,14+,21+/m0/s1
InChIKeyVKUIFYWCKDQJSX-DEOKDLAOSA-N
XLogP1.96
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111840874
1-(3-ethylsulfinylcyclohexyl)-3-phenylurea
CID 71977015
N-(3-ethylsulfinylcyclohexyl)pyridin-2-amine
CID 133338221
1-(3-ethylsulfinylcyclohexyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111841049
1-(2,3-dimethylcyclohexyl)-3-(pyridin-2-ylmethyl)urea
CID 47125969
1-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-[2-(methoxymethyl)phenyl]urea
CID 98787728
2-amino-N-(3-ethylsulfinylcyclohexyl)-2-phenylacetamide
CID 119343736
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109438782
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109441190

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea (CID 97058744) is 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea is CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NCc2ccccn2)C1.
What is the InChIKey of 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is VKUIFYWCKDQJSX-DEOKDLAOSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-21(20)14-8-5-7-12(10-14)18-15(19)17-11-13-6-3-4-9-16-13/h3-4,6,9,12,14H,2,5,7-8,10-11H2,1H3,(H2,17,18,19)/t12-,14+,21+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea?
1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 309.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 97058744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).