1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea

C14H22N2O3S — CID 111617527

IUPAC1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
SMILESCC(C)CC(O)CNC(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C14H22N2O3S/c1-10(2)8-12(17)9-15-14(18)16-11-4-6-13(7-5-11)20(3)19/h4-7,10,12,17H,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyPLNPWUTYEUNHDD-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.95
Rot. Bonds6

About 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea

1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea (PubChem CID 111617527) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
PubChem CID111617527
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
SMILESCC(C)CC(O)CNC(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C14H22N2O3S/c1-10(2)8-12(17)9-15-14(18)16-11-4-6-13(7-5-11)20(3)19/h4-7,10,12,17H,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyPLNPWUTYEUNHDD-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111430929
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea
CID 129359261
1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453417
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(1-ethyl-6-oxo-3-pyridinyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 110909824
1-(3-ethylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431114
tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate
CID 78098329
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111578684
1-(2-tert-butylpyrimidin-5-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431544
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
1-(4-hydroxyphenyl)-3-(2-methylpropyl)urea
CID 22947333
[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733889

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea?
The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea (CID 111617527) is 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea?
The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea is CC(C)CC(O)CNC(=O)Nc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea?
The InChIKey is PLNPWUTYEUNHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(2)8-12(17)9-15-14(18)16-11-4-6-13(7-5-11)20(3)19/h4-7,10,12,17H,8-9H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea?
1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea has a molecular weight of 298.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea is sourced from PubChem (CID 111617527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).