1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

C14H28N2O2S — CID 111506844

IUPAC1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NC1CCC(C)(C)CC1
InChIInChI=1S/C14H28N2O2S/c1-14(2)7-4-11(5-8-14)15-13(18)16-12(6-9-17)10-19-3/h11-12,17H,4-10H2,1-3H3,(H2,15,16,18)
InChIKeyQABJEILYXLYAGY-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.37
Rot. Bonds6

About 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (PubChem CID 111506844) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
PubChem CID111506844
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)NC1CCC(C)(C)CC1
InChIInChI=1S/C14H28N2O2S/c1-14(2)7-4-11(5-8-14)15-13(18)16-12(6-9-17)10-19-3/h11-12,17H,4-10H2,1-3H3,(H2,15,16,18)
InChIKeyQABJEILYXLYAGY-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-(4-hydroxybutan-2-yl)urea
CID 78998355
1-(2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111454160
1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea
CID 111455606
1-cyclopentyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115640204
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111455468
3-(cyclopentylamino)-4-methylsulfanylbutan-1-ol
CID 111449593
N-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-methylpiperidine-3-carboxamide
CID 110012454
3-[(3,3-dimethylcyclopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 114549080
1-(4,4-dimethylcyclohexyl)-3-propylurea
CID 115660888
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
CID 111453829
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
1-cyclopentyl-3-[(1R)-1-methylsulfanylethyl]urea
CID 149014671

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (CID 111506844) is 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is CSCC(CCO)NC(=O)NC1CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The InChIKey is QABJEILYXLYAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-14(2)7-4-11(5-8-14)15-13(18)16-12(6-9-17)10-19-3/h11-12,17H,4-10H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea has a molecular weight of 288.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111506844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).