1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea

C17H32N2O3S — CID 111841044

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCCS(=O)C1CCCC(NC(=O)NCC2(O)CCCCCC2)C1
InChIInChI=1S/C17H32N2O3S/c1-2-23(22)15-9-7-8-14(12-15)19-16(20)18-13-17(21)10-5-3-4-6-11-17/h14-15,21H,2-13H2,1H3,(H2,18,19,20)
InChIKeyXXDSNEFRRKXRKH-UHFFFAOYSA-N
MW344.52 g/mol
LogP2.45
Rot. Bonds5

About 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea

1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea (PubChem CID 111841044) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea
PubChem CID111841044
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCCS(=O)C1CCCC(NC(=O)NCC2(O)CCCCCC2)C1
InChIInChI=1S/C17H32N2O3S/c1-2-23(22)15-9-7-8-14(12-15)19-16(20)18-13-17(21)10-5-3-4-6-11-17/h14-15,21H,2-13H2,1H3,(H2,18,19,20)
InChIKeyXXDSNEFRRKXRKH-UHFFFAOYSA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea with MolForge

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Related Compounds

1-(2-Ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea
CID 75494825
1-[(1S,2R)-2-[(R)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 96995694
1-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 96995696
1-[(1-Hydroxycycloheptyl)methyl]-3-(1-methylsulfanylbutan-2-yl)urea
CID 109972102
1-[(1-Hydroxycyclohexyl)methyl]-3-(1-methylsulfanylbutan-2-yl)urea
CID 109972110
1-[(1-Hydroxycycloheptyl)methyl]-3-(3-methylsulfanylpropyl)urea
CID 111435213
1-[(1-Hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
1-[(1-Hydroxycyclohexyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435304
1-[(1-Hydroxycycloheptyl)methyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435307
1-(2-Tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111459111
1-[(1-Hydroxycycloheptyl)methyl]-3-(3-methylsulfanylcyclopentyl)urea
CID 111508759
1-(4-Ethylsulfanylbutan-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111509322

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea (CID 111841044) is 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea is CCS(=O)C1CCCC(NC(=O)NCC2(O)CCCCCC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea?
The InChIKey is XXDSNEFRRKXRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-2-23(22)15-9-7-8-14(12-15)19-16(20)18-13-17(21)10-5-3-4-6-11-17/h14-15,21H,2-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea?
1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea has a molecular weight of 344.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[(1-hydroxycycloheptyl)methyl]urea is sourced from PubChem (CID 111841044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).