1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea

C13H26N2O2S — CID 111841186

IUPAC1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea
SMILESCCSC1CCCCC1NC(=O)NCCC(C)O
InChIInChI=1S/C13H26N2O2S/c1-3-18-12-7-5-4-6-11(12)15-13(17)14-9-8-10(2)16/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeyUQJRWTXCDVTNMX-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.12
Rot. Bonds6

About 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea

1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea (PubChem CID 111841186) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea
PubChem CID111841186
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea
SMILESCCSC1CCCCC1NC(=O)NCCC(C)O
InChIInChI=1S/C13H26N2O2S/c1-3-18-12-7-5-4-6-11(12)15-13(17)14-9-8-10(2)16/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeyUQJRWTXCDVTNMX-UHFFFAOYSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid
CID 122005456
1-cyclopentyl-3-(3-hydroxybutyl)urea
CID 78964917
1-(2-ethylsulfanylcyclohexyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111840883
2-amino-N-(2-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119337965
(2R)-2-amino-N-(2-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119337969
3-[(2-ethylsulfanylcyclopentyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 114121881
2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
CID 114121821
2-amino-N-(2-ethylsulfanylcyclohexyl)acetamide
CID 119337962
3-amino-N-(2-ethylsulfanylcyclopentyl)-2-methylbutanamide
CID 103581059
2-amino-N-(2-ethylsulfanylcyclopentyl)-3-methylbutanamide;hydrochloride
CID 119343710
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129
1-[(1R,2R)-2-ethylsulfanylcyclohexyl]-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 98775732

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea?
The IUPAC name of 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea (CID 111841186) is 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea.
What is the SMILES notation for 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea?
The canonical SMILES for 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea is CCSC1CCCCC1NC(=O)NCCC(C)O.
What is the InChIKey of 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea?
The InChIKey is UQJRWTXCDVTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-18-12-7-5-4-6-11(12)15-13(17)14-9-8-10(2)16/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea?
1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea has a molecular weight of 274.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea is sourced from PubChem (CID 111841186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).